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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Soft x-ray spectroscopy of a complex heterojunction in high-efficiency thin-film photovoltaics: Intermixing and Zn speciation at the Zn(O,S)/Cu(In,Ga)Se 2 interface

In this study, the chemical structure of the Zn(O,S)/Cu(In,Ga)Se 2 interface in high-efficiency photovoltaic devices is investigated using X-ray photoelectron and Auger electron spectroscopy, as well as soft X-ray emission spectroscopy. We find that the Ga/(Ga+In) ratio at the absorber surface does not change with the formation of the Zn(O,S)/Cu(In,Ga)Se 2 interface. Furthermore, we find evidence for Zn in multiple bonding environments, including ZnS, ZnO, Zn(OH) 2 , and ZnSe. We also observe dehydrogenation of the Zn(O,S) buffer layer after Ar+ ion treatment. Similar to high-efficiency CdS/Cu(In,Ga)Se 2 devices, intermixing occurs at the interface, with diffusion of Se into the buffer, and the formation of S—In and/or S—Ga bonds at or close to the interface.

14 SOLAR ENERGY↗
DOE OSTI2015

Surprisingly High Conductivity and Efficient Exciton Blocking in Fullerene/Wide-Energy-Gap Small Molecule Mixtures

We find that mixtures of C 60 with the wide energy gap, small molecular weight semiconductor bathophenanthroline (BPhen) exhibit a combination of surprisingly high electron conductivity and efficient exciton blocking when employed as buffer layers in organic photovoltaic cells. Photoluminescence quenching measurements show that a 1:1 BPhen/C 60 mixed layer has an exciton blocking efficiency of 84 ± 5% compared to that of 100% for a neat BPhen layer. This high blocking efficiency is accompanied by a 100-fold increase in electron conductivity compared with neat BPhen. Transient photocurrent measurements show that charge transport through a neat BPhen buffer is dispersive, in contrast to nondispersive transport in the compound buffer. Interestingly, although the conductivity is high, there is no clearly defined insulating-to-conducting phase transition with increased insulating BPhen fraction. Furthermore, we infer that C 60 undergoes nanoscale (<10 nm domain size) phase segregation even at very high (>80%) BPhen fractions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Buffer/absorber interface recombination reduction and improvement of back-contact barrier height in CdTe solar cells

Electronic properties of a CdTe solar cell are reported using temperature-dependent capacitance spectroscopy and current-voltage characteristics, the latter in dark and illuminated conditions. The baseline solar cell material stack investigated is comprised of soda-lime-glass/SnO 2 :F/SnO 2 /CdS:O-buffer/CdTe-absorber/Cu/Au. Properties are compared with CdTe solar cells in which the back surface was hydroiodic acid etched, before the back-contact formation, and a CdTe device in which Mg-doped ZnO (MZO) replaces buffer layer CdS. Reduced back-contact barrier height and grain boundary barrier height are observed in the HI treated CdTe cell. As a result, improved device performance in the MZO-based CdTe device is attributed to reduced emitter/absorber interface recombination when using the MZO window layer.

14 SOLAR ENERGY↗
DOE OSTI2024

GeSn-on-GaAs with photoconductive carrier lifetime >400 ns: role of substrate orientation and atomistic simulation

Group IV GeSn quantum material finds application in electronics and silicon-compatible photonics. Synthesizing these materials with low defect density and high carrier lifetime is a potential challenge due to lattice mismatch induced defects and tin segregation at higher growth temperature. Recent advancements in the growth of these GeSn materials on Si, Ge, GaAs, and with substrate orientations, demonstrated different properties using epitaxial and chemical deposition methods. This article addresses the effect of GaAs substrate orientation and misorientation on the materials’ properties and carrier lifetimes in epitaxial Ge 0.94 Sn 0.06 layers. With starting GaAs substrates of (100)/2°, (100)/6°, (110) and (111)A orientations, Ge 0.94 Sn 0.06 epitaxial layers were grown with an intermediate Ge buffer layer by molecular beam epitaxy and analyzed by several analytical tools. X-ray analysis displayed good crystalline quality, and Raman spectroscopy measurements showed blue shifts in phonon wavenumber due to biaxial compressive strain in Ge 0.94 Sn 0.06 epilayers. Cross-sectional transmission electron microscopy analysis confirmed the defect-free heterointerface of Ge 0.94 Sn 0.06 /Ge/GaAs heterostructure. Minority carrier lifetimes of the unintentionally doped n-type Ge 0.94 Sn 0.06 epilayers displayed photoconductive carrier lifetimes of >400 ns on (100)/6°, 319 ns on (100)/2°, and 434 ns on (110) GaAs substrate at 1500 nm excitation wavelength. On the other hand, Ge 0.94 Sn 0.06 layer showed poor carrier lifetime on (111)A GaAs substrate. The observed differences in carrier lifetimes were correlated with the formation energy of the Ge on (100)/6° and (100)/2° GaAs heterointerface using Stillinger–Weber interatomic potential model-based atomistic simulation with different heterointerfacial bonding by Synopsys QuantumATK tool. Total energy computation of 6280-atom Ge/GaAs supercell on (100)/6° leads to lower formation energy than (100)/2°, making it more thermodynamically stable. Hence, the growth of the GeSn/III–V material system using misoriented (100) substrates that are more thermodynamically stable will enhance the performances of optoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Unraveling electrochemo-mechanical aspects of core–shell composite cathode for sulfide based all-solid-state batteries

All-solid-state lithium batteries (ASSLBs) are emerging as promising next-generation batteries for electric vehicles owing to their high energy densities and safety features. However, challenges such as inadequate material percolation and low cathode utilization often hinder their potential. This paper presents a core–shell approach to optimize the cathode active material (CAM) utilization. The resultant CAM composite showed high ionic conductivity, a highly dense microstructure with <10% porosity, and minimal stack pressure changes during electrochemical cycling. The maximum CAM utilization was achieved while effectively mitigating electrochemo-mechanical side reactions by applying a uniformly coated Li 6 PS 5 Cl solid electrolyte layer (≈500 nm) and a LiNbO 3 buffer layer (≈10 nm) onto LiNi 0.8 Mn 0.1 Co 0.1 O 2 particles (LPSCl@LNO@NMC). The engineered LPSCl@LNO@NMC composites, which incorporated a 5 wt% LPSCl coating on LNO@NMC powders, exhibited a dense microstructure that enhanced the mechanical stability at the cathode. Sulfide-based solid electrolyte (SSE)/SSE contact provided better ionic pathways within the composite and increased CAM utilization. Thus, an enhanced reversible capacity (197 mA h g -1 ) and exceptional high-rate cycling performance (86.3% capacity retention after 1000 cycles at 2C) were observed. These findings pave the way for the advancement and commercialization of high-performance ASSLBs.

25 ENERGY STORAGE↗
DOE OSTI2016

Structure and enhanced thermochromic performance of low-temperature fabricated VO 2 /V 2 O 3 thin film

For VO 2 -based smart window manufacture, it is a long-standing demand for high-quality thin films deposited at low temperature. In this paper, the thermochromic films of VO 2 were deposited by a magnetron sputtering method at a fairly low temperature of 250 °C without subsequent annealing by embedding a V 2 O 3 interlayer. V 2 O 3 acts as a seed layer to lower the depositing temperature and buffer layer to epitaxial grow VO 2 film. The VO 2 /V 2 O 3 films display high solar modulating ability and narrow hysteresis loop. Finally, our data can serve as a promising point for industrial production with high degree of crystallinity at a low temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Stimulated emission of AlGaN layers grown on sapphire substrates using ammonia molecular beam epitaxy

By optimising the growth temperature of the AlGaN layers and using high-temperature AlN buffer layers, high-quality Al{sub x}Ga{sub 1 – x}N layers (x = 0.15, 0.21, 0.26, and 0.3) were obtained, in which stimulated emission in the UV spectral range 330 – 297 nm was implemented with the threshold intensity of excitation I{sub th} ≈ 0.7 – 1.4 MW cm{sup −2}, respectively. It is found that the threshold value of the stimulated emission of AlGaN layers grown by molecular beam epitaxy is largely determined by the intensity of the process of thermal decomposition of GaN, which affects the surface morphology and, consequently, the amount of optical scattering loss. It is shown that no pronounced localisation of nonequilibrium charge carriers occurs in the AlGaN layers, which is manifested in the absence of a large Stokes shift and in the realisation of optical amplification at transitions in an electron-hole plasma, and also indicates a relatively homogeneous material composition. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Dy adsorption on and intercalation under graphene on 6 H -SiC(0001) surface from first-principles calculations

Previous experimental observations motivate clarification of configuration stabilities and kinetic processes for intercalation of guest atoms into a layered van der Waals material such as a graphene-SiC system. From our first-principles density functional theory (DFT) calculations, we analyze Dy adsorption and intercalation for graphene on a 6H-SiC(0001) surface, where the system includes two single-atom-thick graphene layers: the top-layer graphene (TLG) and the underling buffer-layer graphene (BLG) above the terminal Si layer. Our chemical potential analysis shows that intercalation of a single Dy atom into the gallery between TLG and BLG is more favorable than adsorption on TLG but that intercalation into the gallery underneath BLG is highly unfavorable. We obtain diffusion barriers of ~0.45 and 0.54 eV for a Dy atom diffusing on and under TLG, respectively. We find that the direct penetration of a Dy atom from the graphene top into the gallery under TLG is almost inhibited below a temperature of ~1400 K due to a large global barrier of at least ~3.5 eV. Instead, we find that a single Dy atom on TLG can easily intercalate by crossing a TLG step (e.g., a zigzag step presaturated by a Dy chain or a reconstructed zigzag step zz57). Additionally, we also perform DFT calculations for different Dy coverages to demonstrate how the favorability of Dy intercalation, as well as the corresponding interlayer spacings, depend on the coverage. Consequently, we can provide general insight and guidance for extensively studied systems involving intercalation of foreign atoms into graphene on a SiC substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thermodynamics and kinetics of H adsorption and intercalation for graphene on 6 H -SiC(0001) from first-principles calculations

Previous experimental observations for H intercalation under graphene on SiC surfaces motivate the clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory calculations, we analyze H adsorption and intercalation for graphene on a 6H-SiC(0001) surface, where the system includes two single-atom-thick graphene layers: the top-layer graphene (TLG) and the underling buffer-layer graphene (BLG) above the terminal Si layer. Our chemical potential analysis shows that in the low-H coverage regime (described by a single H atom within a sufficiently large supercell), intercalation into the gallery between TLG and BLG or into the gallery underneath BLG is more favorable thermodynamically than adsorption on top of TLG. However, intercalation into the gallery between TLG and BLG is most favorable. We obtain energy barriers of about 1.3 and 2.3 eV for a H atom diffusing on and under TLG, respectively. From an additional analysis of the energy landscape in the vicinity of a step on the TLG, we assess how readily one guest H atom on the TLG terrace can directly penetrate the TLG into the gallery between TLG and BLG versus crossing a TLG step to access the gallery. Finally, we also perform density functional theory calculations for higher H coverages revealing a shift in favorability to intercalation of H underneath BLG and characterizing the variation with H coverage in interlayer spacings.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Three-Stage InP Submillimeter-Wave MMIC Amplifier

A submillimeter-wave monolithic integrated- circuit (S-MMIC) amplifier has been designed and fabricated using an indium phosphide (InP) 35-nm gate-length high electron mobility transistor (HEMT) device, developed at Northrop Grumman Corporation. The HEMT device employs two fingers each 15 micrometers wide. The HEMT wafers are grown by molecular beam epitaxy (MBE) and make use of a pseudomorphic In0.75Ga0.25As channel, a silicon delta-doping layer as the electron supply, an In0.52Al0.48As buffer layer, and an InP substrate. The three-stage design uses coplanar waveguide topology with a very narrow ground-to-ground spacing of 14 micrometers. Quarter-wave matching transmission lines, on-chip metal-insulator-metal shunt capacitors, series thin-film resistors, and matching stubs were used in the design. Series resistors in the shunt branch arm provide the basic circuit stabilization. The S-MMIC amplifier was measured for S-parameters and found to be centered at 320 GHz with 13-15-dB gain from 300-345 GHz. This chip was developed as part of the DARPA Submillimeter Wave Imaging Focal Plane Technology (SWIFT) program (see figure). Submillimeter-wave amplifiers could enable more sensitive receivers for earth science, planetary remote sensing, and astrophysics telescopes, particularly in radio astronomy, both from the ground and in space. A small atmospheric window at 340 GHz exists and could enable ground-based observations. However, the submillimeter-wave regime (above 300 GHz) is best used for space telescopes as Earth s atmosphere attenuates most of the signal through water and oxygen absorption. Future radio telescopes could make use of S-MMIC amplifiers for wideband, low noise, instantaneous frequency coverage, particularly in the case of heterodyne array receivers.

Pukala, David↗
DOE OSTI2014

Diamond logic inverter with enhancement-mode metal-insulator-semiconductor field effect transistor

A diamond logic inverter is demonstrated using an enhancement-mode hydrogenated-diamond metal-insulator-semiconductor field effect transistor (MISFET) coupled with a load resistor. The gate insulator has a bilayer structure of a sputtering-deposited LaAlO{sub 3} layer and a thin atomic-layer-deposited Al{sub 2}O{sub 3} buffer layer. The source-drain current maximum, extrinsic transconductance, and threshold voltage of the MISFET are measured to be −40.7 mA·mm{sup −1}, 13.2 ± 0.1 mS·mm{sup −1}, and −3.1 ± 0.1 V, respectively. The logic inverters show distinct inversion (NOT-gate) characteristics for input voltages ranging from 4.0 to −10.0 V. With increasing the load resistance, the gain of the logic inverter increases from 5.6 to as large as 19.4. The pulse response against the high and low input voltages shows the inversion response with the low and high output voltages.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Atomic layer deposition of photoactive CoO/SrTiO{sub 3} and CoO/TiO{sub 2} on Si(001) for visible light driven photoelectrochemical water oxidation

Cobalt oxide (CoO) films are grown epitaxially on Si(001) by atomic layer deposition (ALD) using a thin (1.6 nm) buffer layer of strontium titanate (STO) grown by molecular beam epitaxy. The ALD growth of CoO films is done at low temperature (170–180 °C), using cobalt bis(diisopropylacetamidinate) and water as co-reactants. Reflection high-energy electron diffraction, X-ray diffraction, and cross-sectional scanning transmission electron microscopy are performed to characterize the crystalline structure of the films. The CoO films are found to be crystalline as-deposited even at the low growth temperature with no evidence of Co diffusion into Si. The STO-buffered Si (001) is used as a template for ALD growth of relatively thicker epitaxial STO and TiO{sub 2} films. Epitaxial and polycrystalline CoO films are then grown by ALD on the STO and TiO{sub 2} layers, respectively, creating thin-film heterostructures for photoelectrochemical testing. Both types of heterostructures, CoO/STO/Si and CoO/TiO{sub 2}/STO/Si, demonstrate water photooxidation activity under visible light illumination. In-situ X-ray photoelectron spectroscopy is used to measure the band alignment of the two heterojunctions, CoO/STO and CoO/TiO{sub 2}. The experimental band alignment is compared to electronic structure calculations using density functional theory.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Stability of Cd 1– x Zn x O y S 1– y Quaternary Alloys Assessed with First-Principles Calculations

One route to decreasing the absorption in CdS buffer layers in Cu(In,Ga)Se 2 and Cu 2 ZnSn(S,Se) 4 thin-film photovoltaics is by alloying. Here we use first-principles calculations based on hybrid functionals to assess the energetics and stability of quaternary Cd, Zn, O, and S (Cd 1–x Zn x O y S 1–y ) alloys within a regular solution model. Our results identify that full miscibility of most Cd 1–x Zn x O y S 1–y compositions and even binaries like Zn(O,S) is outside typical photovoltaic processing conditions. Finally, the results suggest that the tendency for phase separation of the oxysulfides may drive the nucleation of other phases such as sulfates that have been increasingly observed in oxygenated CdS and ZnS.

14 SOLAR ENERGY↗
DOE OSTI2015

Quantitative study on the chemical solution deposition of zinc oxysulfide

Zinc Oxysulfide (ZnOS) has demonstrated potential in the last decade to replace CdS as a buffer layer material since it is a wide-band-gap semiconductor with performance advantages over CdS (E g = 2.4 eV) in the near UV-range for solar energy conversion. However, questions remain on the growth mechanisms of chemical bath deposited ZnOS. In this study, a detailed model is employed to calculate solubility diagrams that describe simple conditions for complex speciation control using only ammonium hydroxide without additional base. For these conditions, ZnOS is deposited via aqueous solution deposition on a quartz crystal microbalance in a continuous flow cell. Data is used to analyze the growth rate dependence on temperature and also to elucidate the effects of dimethylsulfoxide (DMSO) when used as a co-solvent. Activation energies (EA) of ZnOS are calculated for different flow rates and solution compositions. As a result, the measured EA relationships are affected by changes in the primary growth mechanism when DMSO is included.

14 SOLAR ENERGY↗
DOE OSTI2014

Characterization of CZTSSe photovoltaic device with an atomic layer-deposited passivation layer

We describe a CZTSSe (Cu{sub 2}ZnSn(S{sub 1−x},Se{sub x}){sub 4}) photovoltaic (PV) device with an ALD (atomic layer deposition) coated buffer dielectric layer for CZTSSe surface passivation. An ALD buffer layer, such as TiO{sub 2}, can be applied in order to reduce the interface recombination and improve the device's open-circuit voltage. Detailed characterization data including current-voltage, admittance spectroscopy, and capacitance profiling are presented in order to compare the performance of PV devices with and without the ALD layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Thermodynamics and kinetics of Pb intercalation under graphene on SiC(0001)

SiC-supported graphene intercalated by a two-dimensional Pb monolayer can provide an appealing platform for spintronic applications. Such a monolayer structure is thermodynamically ultrastable, as observed in recent experiments. However, important fundamentals such as the structure of intercalated phases, locations of intercalated atoms, thermodynamic preference for intercalation, and intercalation pathways for this system have not yet been understood conclusively. Here, in this work, extensive density functional theory calculations are performed to assess Pb intercalation thermodynamics and kinetics under graphene on SiC(0001). We find that intercalation of isolated Pb atoms is strongly disfavored over adsorption on top of graphene. However, intercalation of complete Pb layers in the gallery between SiC and graphene buffer layer is strongly favored over supported Pb monolayers and moderately favored over formation of supported large three-dimensional Pb islands. We also find that initiation of intercalation either by individual Pb atoms directly penetrating graphene or by hopping under a static graphene step edge is energetically prohibitive at experimental temperatures. Consequently, more complex intercalation pathways are operative and further analyzed. We demonstrated that once an intercalated Pb monolayer forms around a graphene step edge, a facile Pb mass transport by Pb vacancy-mediated diffusion can be triggered for continued growth of the intercalated monolayer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Spin-filtering effect of thin Al{sub 2}O{sub 3} barrier on tunneling magnetoresistance

Tunneling magnetoresistance (TMR) dependence on the Al{sub 2}O{sub 3} barrier thickness was investigated for CoFe/Al{sub 2}O{sub 3}/CoFe magnetic tunnel junctions (MTJs). MTJs with very thin Al{sub 2}O{sub 3} layers were grown by inserting an amorphous FeZr buffer layer whose role is only to reduce the roughness of bottom electrode. The TMR decreased as the thickness of the Al{sub 2}O{sub 3} layer was reduced. The results are analyzed with the dependence of the spin-filtering effect on the Al{sub 2}O{sub 3} thickness. It was found that a simple model of separating sp- and d-like electrons does not work, and it may suggest that the tunneling electrons are in rather hybridized state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Preparation and electrical transport properties of quasi free standing bilayer graphene on SiC (0001) substrate by H intercalation

We investigate the temperature dependent electrical transport properties of quasi-free standing bilayer graphene on 4H-SiC (0001) substrate. Three groups of monolayer epitaxial graphene and corresponding quasi-free standing bilayer graphene with different crystal quality and layer number homogeneity are prepared. Raman spectroscopy and atomic-force microscopy are used to obtain their morphologies and layer number, and verify the complete translation of buffer layer into graphene. The highest room temperature mobility reaches 3700 cm{sup 2}/V·s for the quasi-free standing graphene. The scattering mechanism analysis shows that poor crystal quality and layer number inhomogeneity introduce stronger interacting of SiC substrate to the graphene layer and more impurities, which limit the carrier mobility of the quasi-free standing bilayer graphene samples.

36 MATERIALS SCIENCE↗