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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Pushing the efficiency limit of low-cost, industrially relevant Si solar cells to > 22.5% by advancing cell structures and technology innovations (Final Report)

The overall objective of this program is to achieve ~23% bifacial n-type cell efficiencies by developing and implementing optimized homogeneous or selective boron (B) emitter on front and tunnel oxide passivated contact (TOPCon) on rear side, in combination with advanced fine-line screen-printing metallization with floating busbars. During this research project, first we developed a technology roadmap to drive the 21% n-PERT cell efficiency from 21% to 23% by transforming the cell design to n-TOPCon and establishing the requirements for each layer, including B emitter, rear n-TOPCon, n-base Si and screen-printed contacts. Next, consistent with our roadmap, we developed advanced homogeneous implanted B emitter (150-180 Ω/⌫) passivated with ALD Al 2 O 3 layer capped with PECVD SiN x /SiO x double-layer antireflection coating This gave a very low recombination current density of 10-15 fA/cm 2 prior to metallization. In addition, we demonstrated metallized recombination current density of ~31 fA/cm 2 for this advanced homogeneous B emitter with industrial screen-printed, fire-through contacts with 40 μm wide grid lines, floating busbars and implementation of an advanced Ag-Al paste which resulted in local or reduced area metal-Si contact under the grid lines with virtually no emitter surface etching. This paste reduced the full area metallized J oe,metal from >1100 fA/cm 2 to ~700 fA/cm 2 . We also developed novel processes for the formation of p + /p ++ selective B emitter by a) single B diffusion with selective etch back and b) two-steps diffusion with implanted B in field region and APCVD B diffusion under the metal grid. We achieved very low un-metallized recombination current density (J 0 ) of ~18 fA/cm 2 for the selective p ++ p + emitters (30/150 Ω/⌫) and metallized J 0 of ~28 fA/cm 2 with ~3% screen-printed metal contact to p ++ regions. Next, we developed the technology for n-TOPCon by growing phosphorus-doped LPCVD and PECVD poly-Si on top of ~ 15Å chemically grown (NAO) tunnel oxide. After an optimized anneal at 875 °C for 30 min, passivated n-TOPCon have unmetallized J 0 of ~ 5 fA/cm 2 which went down further to ~ 1 fA/cm 2 after a 700 Å SiN x capping layer and simulated contact firing cycle at 770 °C. After screen-printed fire-through metallization on this n-TOPCon with ~13% metal coverage, metallized J 0 value increased to only ~5 fA/cm 2 which is among the lowest reported value to the best of our knowledge for screen-printed metallization. Finally, we integrated all the above technology innovations and enhancements and demonstrated low-cost manufacturable screen-printed n-TOPCon bifacial Si solar cell with ~23% efficiencies. Based on the experimental and theoretical understanding developed in this project, we have developed a new technology roadmap that shows that implementation of busbarless contacts, 10-20 ms bulk lifetime Si, and selective B emitter or selective TOPCon on the front can drive ~23% efficient cells achieved in this research to ~25% at low-cost.

14 SOLAR ENERGY↗
DOE OSTI2025

Five-volt-class high-capacity all-solid-state lithium batteries

Advances in battery technology have been impeded by the voltage constraints of electrolytes. Here, in this study, we present a high-energy all-solid-state battery design featuring >5 V operation and an ultrahigh areal capacity of 35.3 mAh cm −2 ; these attributes were enabled by a highly conductive and ultrahigh-voltage stable fluoride solid electrolyte, LiCl–4Li 2 TiF 6 (1.7 × 10 −5 S cm −1 at 30 °C). LiCl–4Li 2 TiF 6 shields high-voltage spinel oxide cathodes, achieving 106 mAh g −1 at 2C with 75.2% retention over 500 cycles for LiNi 0.5 Mn 1.5 O 4 , sharply contrasting with the conventional LiNbO 3 counterpart, which decomposes and fails to prevent detrimental interfacial degradation. The efficacy of LiCl–4Li 2 TiF 6 is validated across various systems, including LiCoMnO 4 , LiFe 0.5 Mn 1.5 O 4 and pouch-type LiNi 0.5 Mn 1.5 O 4 ||Li (or Ag–C) all-solid-state batteries, and further demonstrated by operability down to 2.3 V with 258 mAh g −1 and ultrathick 1.8-mm electrodes. This shielding layer with >5 V stability introduces a transformative design paradigm by revisiting the previously forbidden high-voltage cathodes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Te4MoO12 by Materials Project

MoAg2Te4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.19 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.78 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.87 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ag1+ and two Te4+ atoms to form distorted corner-sharing OAg2Te2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3RuO4 by Materials Project

RuAg3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.10 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.87–2.12 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.95 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.78 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted linear geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.97 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.75 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.90 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.77 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ru5+ and five Ag1+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ru5+ and three Ag1+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ru5+ and four Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru5+ and five Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ru5+ and four Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ru5+ and five Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ru5+ and four Ag1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ru5+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Hf3AgF20 by Materials Project

Ca3Hf3AgF20 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent HfF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, an edgeedge with one HfF7 pentagonal bipyramid, and edges with two equivalent CaF7 pentagonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.24–2.52 Å. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with two equivalent HfF7 pentagonal bipyramids, corners with four equivalent CaF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, and an edgeedge with one CaF7 pentagonal bipyramid. There are a spread of Hf–F bond distances ranging from 1.99–2.13 Å. Ag2+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, edges with three equivalent CaF7 pentagonal bipyramids, and edges with three equivalent HfF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.13–2.77 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Ca2+, one Hf4+, and one Ag2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Hf4+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Hf4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one Hf4+, and one Ag2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Proof-of-concept studies of novel protocols for producing highly pure 48 V from a 48 Cr/ 48 V generator

Here, the quest to improve the quality of nuclear data, such as half-lives, transition yields, and reaction cross-sections, is a shared endeavor among various areas of nuclear science. 48 V is a vanadium isotope for which experimental data on neutron reaction cross-sections is needed. However, traditional isotope production techniques cannot produce 48 V with high enough isotopic purity for some of these measurements. “Isotope harvesting” at the Facility for Rare Isotope Beams (FRIB) is a new isotope production technique that could potentially yield 48 V with the necessary purity for such studies. In this case, 48Cr would be collected and allowed to generate 48 V that can be separated from undecayed 48 Cr to yield highly pure 48 V. Thus, any protocol for producing pure 48 V via isotope harvesting would involve utilizing a separation technique that can effectively separate 48 Cr and 48 V. In this study, the radiotracers 51 Cr and 48 V were used to develop possible radiochemical separation methodologies, which can be translated to obtain high purity 48 V via this novel isotope production method. The developed protocols utilize either ion exchange or extraction chromatographic resins. Separations of 51 Cr and 48 V with AG 1-X8 anion exchange resin respectively resulted in recoveries of 95.6(26)% and 96.2(12)% with radionuclidic purities of 92(2)% and 99(1)%. An even more effective Cr and V separation was obtained with an extraction chromatographic resin (TRU resin) and 10 M HNO 3 loading solution. Here, 51 Cr and 48 V respectively had recoveries of 94.1(28)% and 96.2(13)% with high radionuclidic purities (100(2)% and 100(1)%) in small volumes (8.81(8) mL and 5.39(16) mL). This study suggests that, to maximize the yield and isotopic purity of 48 V, the best production protocol would involve utilizing two separations with TRU resin and 10 M HNO 3 to isolate 48 Cr and purify the generated 48 V.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Correlating structure, self-assembly chemistry and conductivity of trithiocyanuric acid on Au(111)

The majority of candidates for simple model molecular-electronic components consist of a conductive π-conjugated hydrocarbon linker attached to at least two anchoring groups, such as thiols or isocyanides. It has been found that select molecules self-assemble on gold surfaces, creating one-dimensional conductive structures that act as “molecular wires”. Furthermore, these oligomers can form molecular bridges between gold nanoparticles, leading to the creation of simple molecular-electronic devices. This raises the question whether other π-conjugated molecular linkers could exhibit similar behavior that might offer a broader range of candidates for fabricating electronic devices. Trithiocyanuric acid (1,3,5-triazine-2,4,6-trithiol, TTCA) provides a possible candidate. TTCA (C3N3(SH)3) can exist as a trithiol or as a trithione in which hydrogens transfer to the sulfurs so that they are present with three C=N groups within the ring. TTCA exists naturally in the trithione form but converts into a trithiol when adsorbed onto an Ag(111) where it is vertically oriented. The structure of TTCA adsorbed on Au(111) is studied here using reflection-absorption infrared spectroscopy (RAIRS) where it is found to remain as the trithione isomer, but changes orientation as the coverage increases. Scanning-tunneling microscopy (STM) reveals that TTCA oligomerizes on Au(111) to form chains and triangular structures. The influence on molecular conductivity due to the differences in the adsorbate's isomeric structure was investigated using devices comprising either silver or gold nanoparticles deposited in the gap between gold nanoelectrodes. Both devices were found to conduct when dosed with TTCA, but the devices fabricated using silver were about 13 time more conductive than those made from gold nanoparticles, consistent with the π-conjugated structure formed on silver but not on gold. This implies that oligomers form both on silver and on gold and potentially increases the range of molecule-metal combinations that might be used to fabricate molecular-electronic devices.

Molecular electronics↗
DOE OSTI2020

Materials Data on NaMn2FeAg(PO4)3 by Materials Project

NaMn2FeAg(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.64 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one AgO8 hexagonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one AgO8 hexagonal bipyramid, and edges with two equivalent MnO6 octahedra. There are two shorter (2.22 Å) and four longer (2.26 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent AgO8 hexagonal bipyramids, corners with six PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.21–2.32 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one AgO8 hexagonal bipyramid, and edges with two MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with three MnO6 octahedra, and edges with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ag–O bond distances ranging from 2.61–2.91 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.05 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO8 hexagonal bipyramid, corners with two equivalent FeO6 octahedra, and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 50–66°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+, one Ag1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Ag1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAg2(PO3)4 by Materials Project

Ag2Cu(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.68 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2AgP3O11 by Materials Project

V2AgP3O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.16 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–3.15 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one Ag1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K12Ag4As8CSe20O by Materials Project

K12Ag4CAs8Se20O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.99 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.84 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.87 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–4.09 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to one Ag1+ and seven Se2- atoms. The K–Ag bond length is 3.50 Å. There are a spread of K–Se bond distances ranging from 3.35–3.80 Å. In the sixth K1+ site, K1+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of K–Se bond distances ranging from 3.40–3.79 Å. The K–O bond length is 2.63 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.94 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.87 Å. In the ninth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with three AgSe4 tetrahedra and an edgeedge with one AgKSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.24–3.56 Å. In the tenth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with three AgSe4 tetrahedra and an edgeedge with one AgSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.26–3.58 Å. In the eleventh K1+ site, K1+ is bonded in a 1-coordinate geometry to four Se2- and one O2- atom. There are a spread of K–Se bond distances ranging from 3.27–3.62 Å. The K–O bond length is 2.61 Å. In the twelfth K1+ site, K1+ is bonded in a 5-coordinate geometry to four Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.65 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one K1+ and four Se2- atoms to form distorted AgKSe4 tetrahedra that share an edgeedge with one KSe5 square pyramid and an edgeedge with one AgSe4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.77 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share an edgeedge with one KSe5 square pyramid and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.70–2.80 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with three KSe5 square pyramids and an edgeedge with one AgKSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.88 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with three KSe5 square pyramids and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.85 Å. C4+ is bonded in a single-bond geometry to one Se2- atom. The C–Se bond length is 1.72 Å. There are eight inequivalent As+2.75+ sites. In the first As+2.75+ site, As+2.75+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–3.08 Å. In the second As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.49 Å. In the third As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.45 Å. In the fourth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.47 Å. In the fifth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.56 Å. In the sixth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.53 Å. In the seventh As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.51 Å. In the eighth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–2.49 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one As+2.75+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As+2.75+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As+2.75+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As+2.75+ atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the ninth Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the tenth Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the eleventh Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the twelfth Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one C4+, and one As+2.75+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted single-bond geometry to two K1+, one As+2.75+, and one O2- atom. The Se–O bond length is 1.77 Å. In the fifteenth Se2- site, Se2- is bonded in a distorted square pyramidal geometry to four K1+ and one As+2.75+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted square pyramidal geometry to four K1+ and one As+2.75+ atom. In the seventeenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two As+2.75+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two As+2.75+ atoms. In the nineteenth Se2- site, Se2- is bonded in a distorted water-like geometry to two K1+ and two As+2.75+ atoms. In the twentieth Se2- site, Se2- is bonded in a distorted water-like geometry to two K1+ and two As+2.75+ atoms. O2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

NO formation by N 2 /O 2 plasma catalysis: The impact of surface reactions, gas-phase reactions, and mass transport

Pathways and timescales relevant to facilitate plasma-assisted N 2 -O 2 reactions are assessed by measuring the consumption of plasma-derived N and the formation of NO in the gas phase and over Ag catalytic surfaces. These measurements are enabled by a setup that enables N 2 activation in an atmospheric pressure RF plasma jet, enables O 2 addition in the plasma afterglow, facilitates reactions over an Ag wire catalyst, and allows species density quantification by molecular beam mass spectrometry. Gas-phase reactions consume N but do not form NO with high selectivity. The presence of the non-porous Ag wire catalyst increases the rate of N conversion to NO, though mass transfer processes, not surface reactions, dictate the rate of N consumption. When O 2 concentrations and the ratio of the surface area of the catalyst to the void volume of the reactor are high (3–5 mol% O 2 , 10900 m –1 ), N conversion to NO reaches 100 % selectivity. When both N 2 and O 2 are fed through the plasma jet, gas-phase NO production increases 10×, although plasma and gas-phase processes do not exclusively produce NO. Above a threshold NO density, N cannot diffuse to the catalyst surface faster than it is consumed in the gas phase by reactions with NO. Furthermore, the use of heterogeneous catalysts to enhance plasma-driven N x O y formation and control N x O y product selectivity is limited to cases where diffusive transport of N from the gas phase to the catalyst surface is faster than consumption of N from gas-phase reactions with NO.

Engineering↗
NASA NTRS2002

Fabrication and Electromagnetic Characterization of Novel Self-Metallized Thin Films

Unique, self-metallized films were investigated for deployable reflector antenna applications at L-band. Polyamic acid resins or soluble polyimides were doped with metal complexes, cast into films, and thermally cured. Each resulting film had a metallic layer on one side, adhering unfailingly to the polymer. Metallization was successful for silver or palladium in 3,3',4,4'-benzophenonetetracarboxylic acid dianhydride (BTDA) and 4,4'- oxydianiline and for gold in BTDA and 2,2-bis[4-(4- aminophenoxy)phenyl]hexafluoropropane (4-BDAF) or the space durable polyimide, 2,2-bis(3,4-dicarboxyphenyl)- hexafluoropropane dianhydride and 4-BDAF (LaRCCP1). Reflectivity, transmissivity, and emissivity were determined, using an HP 8510 Vector Network Analyzer, to within 0.001 precision and accuracy. A custom-made test fixture/positioner, a thru-reflect-line calibration, and calculated reflection coefficients were used. The Ag film proved most suitable for further study, with 0.9957 reflectivity and 0.0042 emissivity. The Pd films were 0.89 reflective and 0.11 emissive; both Au films tested entirely transmissive. Transmission and scanning electron micrographs, S-parameters, and power coefficients are shown.

Mackenzie, Anne I.↗
NASA NTRS2018

Narrowband Propagation Statistics of Aeronautical Mobile-Ground Links in the L- and C-Bands

To provide for the safe integration of unmanned aircraft systems (UAS) into the National Airspace System (NAS), command and control (C2) links must be highly reliable. Hence, protected aviation spectrum is required to support such links for UAS that are integrated into controlled non-segregated airspace. For air-ground (i.e., non-satellite) links, protected aviation spectrum to support C2 links is available in the 960-1164 MHz (L) and 5030-5091 MHz (C) bands. The performance of any C2 system is critically dependent upon the characteristics of the air-ground (AG) channel. Therefore, as part of its UAS Integration in the NAS (UAS in the NAS) project, the U.S. National Aeronautics and Space Administration (NASA) performed a series of air-ground propagation flight tests to collect AG channel data for model development and analysis of potential C2 communications links capable of providing the required reliability. NASA's Glenn Research Center (GRC) conducted an extensive air-ground channel propagation measurement campaign (at altitude) for frequencies in the 960-977 MHz and 5030-5091 MHz ranges, for seven different terrain environments. The measurements were conducted in 2013, and produced the largest set of AG channel data ever gathered to date. This data was subsequently processed to develop models for the AG channel. The statistics collected enabled the derivation of channel model parameters for both narrowband and wideband channels. In order to make the propagation data widely available, the resulting narrowband statistics were processed and submitted to the International Telecommunications Union - Radiocommunication Sector (ITU-R) Study Group 3 Data Banks. Formats for data tables were developed, and tables of the aggregate narrowband propagation statistics for the seven ground site terrain environments were prepared, submitted to, and approved by, the ITU-R Study Group 3. This paper provides brief background on the measurement campaign, collection and processing of data, and development of the narrowband data tables. It further provides examples of the data and its use.

radiofrequency spectrum↗
NASA NTRS2018

Narrowband Propagation Statistics of Aeronautical Mobile-Ground Links in the L- and C-Bands

To provide for the safe integration of unmanned aircraft systems (UAS) into the National Airspace System (NAS), command and control (C2) links must be highly reliable. Hence, protected aviation spectrum is required to support such links for UAS that are integrated into controlled non-segregated airspace. For air-ground (i.e., non-satellite) links, protected aviation spectrum to support C2 links is available in the 960-1164 MHz (L) and 5030-5091 MHz (C) bands. The performance of any C2 system is critically dependent upon the characteristics of the air-ground (AG) channel. Therefore, as part of its UAS Integration in the NAS (UAS in the NAS) project, the U.S. National Aeronautics and Space Administration (NASA) performed a series of air-ground propagation flight tests to collect AG channel data for model development and analysis of potential C2 communications links capable of providing the required reliability. NASA's Glenn Research Center (GRC) conducted an extensive air-ground channel propagation measurement campaign (at altitude) for frequencies in the 960-977 MHz and 5030-5091 MHz ranges, for seven different terrain environments. The measurements were conducted in 2013, and produced the largest set of AG channel data ever gathered to date. This data was subsequently processed to develop models for the AG channel. The statistics collected enabled the derivation of channel model parameters for both narrowband and wideband channels. In order to make the propagation data widely available, the resulting narrowband statistics were processed and submitted to the International Telecommunications Union Radiocommunication Sector (ITU-R) Study Group 3 Data Banks. Formats for data tables were developed, and tables of the aggregate narrowband propagation statistics for the seven ground site terrain environments were prepared, submitted to, and approved by, the ITU-R Study Group 3. This paper provides brief background on the measurement campaign, collection and processing of data, and development of the narrowband data tables. It further provides examples of the data and its use.

aircraft communications↗
DOE OSTI2020

Materials Data on CuAg2P2O7 by Materials Project

Ag2CuP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.81 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAgO3 by Materials Project

LaAgO3 is Marcasite-derived structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.37 Å) and three longer (2.73 Å) La–O bond lengths. Ag3+ is bonded to six equivalent O2- atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Ag–O bond lengths are 2.15 Å. O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ag3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cathode active materials having improved particle morphologies

Mixed-metal oxides and lithiated mixed-metal oxides are disclosed that involve compounds according to, respectively, NixMnyCozMeαOβ and Li1+γNixMnyCozMeαOβ. In these compounds, Me is selected from B, Na, Mg, Al, Si, K, Ca, Sc, Ti, V, Cr, Fe, Cu, Zn, Ga, Ge, Zr, Nb, Mo, Ru, Ag, In, and combinations thereof; 0≤x≤1; 0≤y≤1; 0≤z<1; x+y+z>0; 0≤α≤0.5; and x+y+α>0. For the mixed-metal oxides, 1≤β≤5. For the lithiated mixed-metal oxides, −0.1≤γ≤1.0 and 1.9≤β≤3. The mixed-metal oxides and the lithiated mixed-metal oxides include particles having an average density greater than or equal to 90% of an ideal crystalline density.

25 ENERGY STORAGE↗