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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

The atmospheric SO2 budget for Pinatubo derived from NOAA-11 SBUV/2 spectral data

Spectral scan data from the NOAA-11 SBUV/2 instrument were used to derive SO2 for three days following the eruption of Mt. Pinatubo - June 19, July 1, and July 17, 1991. Band structure between 300 and 310 nm observed in the backscattered albedo uniquely identifies the presence of SO2. Band ratios are used to infer SO2 amounts to better accuracy (10-20 percent) and sensitivity (about 0.5 milli-atm-cm of SO2) than the TOMS retrieval, but with relatively poor spatial coverage because the measurement is nadir only. Only 7 scans showed detectable SO2 on June 19 when the cloud was still very localized. On July 1 there were 29 scans between 35N and 12S with SO2, with the highest concentration detected over the Atlantic, and on July 17 SO2 was detected in 30 scans around the world, but in decreased concentration. Estimates of the total SO2 budget made after the cloud had spread sufficiently for the sparse SBUV/2 sampling to be adequate indicated that there were 8.4 million metric tons (MMT) of SO2 in the stratosphere on July 1, 1991, and 4.1 MMT remaining on July 17. This corresponds to an e-folding time of about 24 days for the conversion of SO2 to aerosol, and is consistent with an initial injection into the stratosphere of 12-15 MMT of SO2.

Mcpeters, Richard D.↗
NASA NTRS2012

Effect of Rare Earth Elements (Er, Ho) on Semi-Metallic Materials (ScN) in an Applied Electric Field

The development of materials and fabrication technology for field-controlled spectrally active optics is essential for applications such as membrane optics, filters for LIDARs, windows for sensors, telescopes, spectroscopes, cameras and flat-panel displays. The dopants of rare earth elements, in a host of optical systems, create a number of absorption and emission band structures and can easily be incorporated into many high quality crystalline and amorphous hosts. In wide band-gap semiconductors like ScN, the existing deep levels can capture or emit the mobile charges, and can be ionized with the loss or capture of the carriers which are the fundamental basis of concept for smart optic materials. The band gap shrinkage or splitting with dopants supports the possibility of this concept. In the present work, a semi-metallic material (ScN) was doped with rare earth elements (Er, Ho) and tested under an applied electric field to characterize spectral and refractive index shifts by either Stark or Zeeman Effect. These effects can be verified using the UV-Vis spectroscopy, the Hall Effect measurement and the ellipsometric spectroscopy. The optical band gaps of ScN doped with Er and doped with Ho were experimentally estimated as 2.33eV and 2.24eV ( 0.2eV) respectively. This is less than that of undoped ScN (2.5 0.2eV). The red-shifted absorption onset is a direct evidence for the decrease of band gap energy (Eg), and the broadening of valence band states is attributable to the doping cases. A decrease in refractive index with an applied field was observed as a small shift in absorption coefficient using a variable angle spectroscopic ellipsometer. In the presence of an electric field, mobile carriers are redistributed within the space charge region (SCR) to produce this electro-refractive effect. The shift in refractive index is also affected by the density and location of deep potential wells within the SCR. In addition, the microstructure change was observed by a TEM analysis. These results give an insight for future applications for the field-controlled spectrally active material systems.

Kim, Hyunjung↗
DOE OSTI2012

Large Magnetothermopower Effect in Dirac Materials (Sr/Ca)MnBi2

We report temperature and magnetic field dependence of the thermal transport properties in single crystals of (Sr/Ca)MnBi2 with linear energy dispersion. In SrMnBi2 thermopower is positive, indicating hole-type carriers and the magnetic field enhances the thermopower significantly. The maximum change of thermopower is about 1600% in 9 T field and at 10 K. A negative thermopower is observed in CaMnBi2 with dominant electron-type carriers, and, in contrast, the magnetic field suppresses the absolute value of thermopower. First-principle band structure shows that the chemical potential is close to the Dirac-cone-like points in linear bands. The magnetic field suppresses the apparent Hall carrier density of CaMnBi2 below 50 K. The large magnetothermopower effect in (Sr/Ca)MnBi2 is attributed to the magnetic field shift of chemical potential.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Chemical Control of Magnetism in the Kagome Metal CoSn 1 – x In x : Magnetic Order from Nonmagnetic Substitutions

As a two-dimensional structural motif, the kagome net produces many interesting magnetic and electronic properties. In particular, this lattice produces flat electronic bands with a large density of states. When the chemical potential is positioned within these flat bands, electronic instabilities can result. For the kagome metal CoSn, this alignment is not realized, the flat bands are completely filled, and the compound is a Pauli paramagnet. For this study, we have grown crystals and powders of CoSn 1 – x In x and shown that replacing Sn with In moves the chemical potential into the flat band region, as expected from simple electron counting. This is supported by band structure calculations, heat capacity measurements, and angle-resolved photoemission spectroscopy. The increased density of states results in the emergence of antiferromagnetic order evidenced by magnetic susceptibility, Mössbauer spectroscopy, and neutron diffraction data. The Néel temperature reaches a maximum of 32 K. The emergence of magnetic order when introducing a nonmagnetic element into a nonmagnetic kagome metal is striking. This work provides clear evidence that flat bands arising from electronically frustrated lattices in bulk crystals provide a new and powerful way to realize correlated ground states controlled by crystal chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

CdB{sub 10}O{sub 14}(OH){sub 4}·H{sub 2}O with an unprecedented decaborate fundamental building block

Graphical abstract: Display Omitted Highlights: ► CdB{sub 10}O{sub 14}(OH){sub 4}·H{sub 2}O is prepared by boric acid flux method. ► Its structure is solved by single-crystal X-ray diffraction in space group P2{sub 1}/n. ► It possesses an unprecedented decaborate fundamental building block B{sub 10}O{sub 20}. ► Structure features are discussed in detail and compared with other polyborates. -- Abstract: CdB{sub 10}O{sub 14}(OH){sub 4}·H{sub 2}O has been synthesized under boric acid flux condition and characterized by single-crystal X-ray diffraction, infrared spectra, and UV–vis reflectance spectroscopy. It crystallizes in the monoclinic space group P2{sub 1}/n with a = 7.7277(8), b = 18.95(2), c = 9.8616(10) Å, β= 91.454(1)°, V = 1443.7(3) Å. The structure consists of [B{sub 10}O{sub 16}(OH){sub 4}] layers of 9-membered borate rings enclosing Cd{sup 2+} cations. Adjacent borate layers are interconnected via hydrogen bonding to form a 3D network. It possesses an unprecedented decaborate fundamental building block B{sub 10}O{sub 20}. The structure details are discussed together with Sr[B{sub 6}O{sub 9}(OH){sub 2}]·3H{sub 2}O, Pb[B{sub 8}O{sub 11}(OH){sub 4}], Pr[B{sub 8}O{sub 11}(OH){sub 5}], and Nd[B{sub 9}O{sub 13}(OH){sub 4}]·H{sub 2}O, which have correlated FBBs. The band structure calculations show its direct energy band gap of ∼4.68 eV, in consistent with the estimated value (4.77 eV) from UV–vis. In addition, dielectric constants and refractive indexes are also calculated.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Two Polymorphs of BaZn 2 P 2 : Crystal Structures, Phase Transition, and Transport Properties

Here, the novel α-BaZn 2 P 2 structural polymorph has been synthesized and structurally characterized for the first time. Its structure, elu-cidated from single crystal X-ray diffraction, indicates that the compound crystallizes in the orthorhombic α-BaCu 2 S 2 structure type, with unit cell parameters a = 9.7567(14) Å, b = 4.1266(6) Å, and c = 10.6000(15) Å. With β-BaZn 2 P 2 being previously iden-tified as belonging to the ThCr 2 Si 2 family, and with the precedent of structural phase transitions between the α-BaCu 2 S 2 type and the ThCr 2 Si 2 type, the potential for the pattern to be extended to the two different structural forms of BaZn 2 P 2 was explored. Thermal analysis suggest that a first order phase transition occurs at ~1123 K, whereby the low-temperature orthorhombic α-phase transforms to a high-temperature tetragonal β-BaZn 2 P 2 ; the structure of which was also studied and confirmed by single-crystal X-ray diffraction. Preliminary transport properties and band structure calculations indicate that α-BaZn 2 P 2 is a p-type, narrow-gap semiconductor with a direct bandgap (Eg) of 0.5 eV. The Seebeck coefficient, S(T), for the material increases steadily from the room temperature value of 119 µV/K to 184 µV/K at 600 K. The electrical resistivity of α-BaZn 2 P 2 is relatively high, on the order of 40 mΩ·cm, and the ρ(T) dependence shows gradual decrease upon heating. Such behavior is comparable to those of the typical semimetals or degenerate semiconductors. Although the observed values of the as-synthesized samples are not optimal, the carrier concentration can apparently be tuned to fall between the values of metals and semiconductors, thus providing an open window for optimizing this phase towards achieving an enhanced thermoelectric figure of merit zT. The calculated indirect band gap for the β-BaZn 2 P 2 phase is Eg = 0.03 eV which is about an order of magnitude lower than that of α-BaZn 2 P 2 . It is expected that the cage-like structural motif and layered structure possessed by α-BaZn 2 P 2 and β-BaZn 2 P 2 phases, respectively, would promote the realiza-tion of a low thermal conductivity in both compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Electronic structure calculations of twisted multi-layer graphene superlattices

Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and studied, a systematic investigation of the properties of arbitrarily layered graphene assemblies is still lacking. We introduce theoretical concepts and methods for the processing of materials information, and as a case study, apply them to investigate the electronic structure of multi-layer graphene-based assemblies in a high-throughput fashion. We provide a critical discussion of patterns and trends in tight binding band structures and we identify specific layered assemblies using low-dispersion electronic bands as indicators of potentially interesting physics like strongly correlated behavior. A combination of data-driven models for visualization and prediction is used to intelligently explore the materials space. This work more generally aims to increase confidence in the combined use of physics-based and data-driven modeling for the systematic refinement of knowledge about 2D layered materials, with implications for the development of novel quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Theoretical investigations of electrical transport properties in CoSb3 skutterudites under hydrostatic loadings

We report that CoSb 3 -based skutterudites have been a benchmark mid-temperature thermoelectric material under intensive experimental and theoretical studies for decades. Doping and filling, to the first order, alter the crystal lattice constant of CoSb 3 in the context of “chemical pressure.” In this work, we employed ab initio density functional theory in conjunction with semiclassical Boltzmann transport theory to investigate the mechanical properties and especially how hydrostatic loadings, i.e., “physical pressure,” impact the electronic band structure, Seebeck coefficient, and power factor of pristine CoSb 3 . It is found that hydrostatic pressure enlarges the band gap, suppresses the density of states (DOS) near the valence band edge, and fosters the band convergence between the valley bands and the conduction band minimum (CBM). By contrast, hydrostatic tensile reduces the band gap, increases the DOS near the valence band edge, and diminishes the valley bands near the CBM. Therefore, applying hydrostatic pressure provides an alternative avenue for achieving band convergence to improve thermoelectric properties of N-type CoSb 3 , which is further supported by our carrier concentration studies. Lastly, these results provide valuable insight into the further improvement of thermoelectric performance of CoSb 3 -based skutterudites via a synergy of physical and chemical pressures.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Hall mobility in tin iodide perovskite CH{sub 3}NH{sub 3}SnI{sub 3}: Evidence for a doped semiconductor

CH{sub 3}NH{sub 3}SnI{sub 3} is a metal halide perovskite that shows metallic conductivity over a wide temperature range, although ab initio calculations and optical absorption indicate that its band structure is consistent with that of an intrinsic semiconductor. Hall effect measurements of as-grown crystals give a hole concentration of about 9×10{sup 17} cm{sup −3} with rather high Hall mobility of about 200 cm{sup 2} V{sup −1} s{sup −1} at 250 K. Artificial hole doping enhances the electrical conductivity of the crystals without influencing mobility. These observations indicate that the electronic structure in stoichiometric CH{sub 3}NH{sub 3}SnI{sub 3} can be described as that of an intrinsic semiconductor with a wide valence band. This situation leads to metal-like conduction with even a trace amount of spontaneous hole doping in the as-grown crystal. - Graphical abstract: Hall effect measurements of as-grown CH{sub 3}NH{sub 3}SnI{sub 3} crystals give a hole concentration of about 9×10{sup 17} cm{sup −3}. Artificial hole doping enhances the electrical conductivity of the crystals without influencing mobility, indicating that the electronic structure of CH{sub 3}NH{sub 3}SnI{sub 3} can be described as that of an intrinsic semiconductor with a wide valence band. Display Omitted - Highlights: • Hole concentration in highly conducting CH{sub 3}NH{sub 3}SnI{sub 3} was determined. • Hall mobility was not affected by artificial hole doping. • The electronic structure can be described as that of an intrinsic semiconductor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

High-Density Amorphous Ice, the Frost on Interstellar Grains

Most water ice in the universe is in a form which does not occur naturally on Earth and of which only minimal amounts have been made in the laboratory. We have encountered this 'high-density amorphous ice' in electron diffraction experiments of low-temperature (T less than 30 K) vapor-deposited water and have subsequently modeled its structure using molecular dynamics simulations. The characteristic feature of high-density amorphous ice is the presence of 'interstitial' oxygen pair distances between 3 and 4 A. However, we find that the structure is best described as a collapsed lattice of the more familiar low-density amorphous form. These distortions are frozen in at temperatures below 38 K because, we propose, it requires the breaking of one hydrogen bond, on average, per molecule to relieve the strain and to restructure the lattice to that of low-density amorphous ice. Several features of astrophysical ice analogs studied in laboratory experiments are readily explained by the structural transition from high-density amorphous ice into low-density amorphous ice. Changes in the shape of the 3.07 gm water band, trapping efficiency of CO, CO loss, changes in the CO band structure, and the recombination of radicals induced by low-temperature UV photolysis all covary with structural changes that occur in the ice during this amorphous to amorphous transition. While the 3.07 micrometers ice band in various astronomical environments can be modeled with spectra of simple mixtures of amorphous and crystalline forms, the contribution of the high-density amorphous form nearly always dominates.

Jenniskens, P.↗
DOE OSTI2015

Electronic structure of β-Ga{sub 2}O{sub 3} single crystals investigated by hard X-ray photoelectron spectroscopy

By combination of hard X-ray photoelectron spectroscopy (HAXPES) and first-principles band structure calculations, the electronic states of β-Ga{sub 2}O{sub 3} were investigated to deepen the understanding of bulk information for this compound. The valence band spectra of HAXPES presented the main contribution from Ga 4sp, which are well represented by photoionization cross section weighted partial density of states. The experimental data complemented with the theoretical study yield a realistic picture of the electronic structure for β-Ga{sub 2}O{sub 3}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Direct imaging of isofrequency contours in photonic structures

The isofrequency contours of a photonic crystal are important for predicting and understanding exotic optical phenomena that are not apparent from high-symmetry band structure visualizations. We demonstrate a method to directly visualize the isofrequency contours of high-quality photonic crystal slabs that show quantitatively good agreement with numerical results throughout the visible spectrum. Our technique relies on resonance-enhanced photon scattering from generic fabrication disorder and surface roughness, so it can be applied to general photonic and plasmonic crystals or even quasi-crystals. We also present an analytical model of the scattering process, which explains the observation of isofrequency contours in our technique. Furthermore, the isofrequency contours provide information about the characteristics of the disorder and therefore serve as a feedback tool to improve fabrication processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon

The design and synthesis of three-dimensional denser carbons are one of the hot issues in condensed matter physics because of their fascinating properties. Here we identify by ab initio calculations several tetragonal and monoclinic polymorphs of carbon that adopt the t32, t32*, m32, and m32* structures in P4¯2 1 c, P4 3 2 1 2, P2 1 /c, and C2 symmetry, respectively. These carbon polymorphs have large 32-atom unit cells in all-sp 3 bonding networks comprising five- and six-membered rings that are dynamically stable, as verified by a phonon mode analysis. Electronic band structure calculations show that they are insulators with band gaps in the range of 5.19–5.41 eV, close to the calculated band gap of 5.34 eV for diamond. Remarkably, these carbon phases possess an extremely high atom number density exceeding that of diamond. Lastly, the present results establish different types of carbon phases and offer insights into their outstanding structural and electronic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Engineering Topological Surface States of Cr-Doped Bi 2 Se 3 Films by Spin Reorientation and Electric Field

The tailoring of topological surface states in topological insulators is essential for device applications and for exploring new topological phase. In this paper, we propose a practical way to induce the quantum anomalous Hall phase and unusual metal–insulator transitions in Cr-doped Bi 2 Se 3 films based on the model Hamiltonian and first-principles calculations. Using the combination of in-plane and plane-normal components of the spin along with external electric fields, we demonstrate that the topological state and band structures of topological insulating films exhibit rich features such as the shift of Dirac cones and the opening of nontrivial band gaps. We also show that the in-plane magnetization leads to significant suppression of inter-TSS scattering in Cr-doped Bi 2 Se 3 . Our work provides new strategies to obtain the desired electronic structures for the device, complementary to the efforts of an extensive material search.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Layer-dependent electronic structure of an atomically heavy two-dimensional dichalcogenide

Here we report angle-resolved photoemission spectroscopic measurements of the evolution of the thickness-dependent electronic band structure of the atomically heavy two-dimensional layered dichalcogenide, tungsten diselenide ( WS e 2 ) . Our data, taken on mechanically exfoliated WS e 2 single crystals, provide direct evidence for shifting of the valence-band maximum from Γ ¯ (multilayer WS e 2 ) to K ¯ (single-layer WS e 2 ). Further, our measurements also set a lower bound on the energy of the direct band gap and provide direct measurement of the hole effective mass.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Reconstructing the Wave Function of Magnetic Topological Insulators MnBi 2 ⁢Te 4 and MnBi 4 ⁢Te 7 Using Spin-Resolved Photoemission

Despite their importance for exotic quantum effects, the surface electronic structure of magnetic topological insulators MnBi 2 ⁢Te 4 and MnBi 4 ⁢Te 7 remains poorly understood. Using high-efficiency spin- and angle-resolved photoemission spectroscopy, we directly image the spin-polarization and orbital character of the surface states in both compounds and map our observations onto a model wave function to describe the complex spin-orbital texture, which solidifies our understanding of the surface band structure by establishing the single-band nature of the most prominent states. Most importantly, our analysis reveals a new mechanism for reducing the magnetic gap of the topological surface states based on the orbital composition of the wave function.

Han, Xue [SLAC National Accelerator Laboratory (SL↗
DOE OSTI2013

A novel yellow-emitting SrAlSi{sub 4}N{sub 7}:Ce{sup 3+} phosphor for solid state lighting: Synthesis, electronic structure and photoluminescence properties

Ce{sup 3+}-doped and Ce{sup 3+}/Li{sup +}-codoped SrAlSi{sub 4}N{sub 7} phosphors were synthesized by gas pressure sintering of powder mixtures of Sr{sub 3}N{sub 2}, AlN, α-Si{sub 3}N{sub 4}, CeN and Li{sub 3}N. The phase purity, electronic crystal structure, photoluminescence properties of SrAlSi{sub 4}N{sub 7}:Ce{sup 3+}(Ce{sup 3+}/Li{sup +}) were investigated in this work. The band structure calculated by the DMol{sup 3} code shows that SrAlSi{sub 4}N{sub 7} has a direct band gap of 3.87 eV. The single crystal analysis of Ce{sup 3+}-doped SrAlSi{sub 4}N{sub 7} indicates a disordered Si/Al distribution and nitrogen vacnacy defects. SrAlSi{sub 4}N{sub 7} was identified as a major phase of the fired powders, and Sr{sub 5}Al{sub 5}Si{sub 21}N{sub 35}O{sub 2} and AlN as minor phases. Both Ce{sup 3+} and Ce{sup 3+}/Li{sup +} doped SrAlSi{sub 4}N{sub 7} phosphors can be efficiently excited by near-UV or blue light and show a broadband yellow emission peaking around 565 nm. A highest external quantum efficiency of 38.3% under the 450 nm excitation was observed for the Ce{sup 3+}/Li{sup +}-doped SrAlSi{sub 4}N{sub 7} (5 mol%). A white light LED lamp with color temperature of 6300 K and color rendering index of Ra=78 was achieved by combining Sr{sub 0.97}Al{sub 1.03}Si{sub 3.997}N/94/maccounttest14=t0005{sub 1}8193 {sub 7}:Ce{sup 3+}{sub 0.03} with a commercial blue InGaN chip. It indicates that SrAlSi{sub 4}N{sub 7}:Ce{sup 3+} is a promising yellow emitting down-conversion phosphor for white LEDs. - Graphical abstract: One-phosphor converted white light-emitting diode (LED) was fabricated by combining a blue LED chip and a yellow-emitting SrAlSi4N7:Ce{sup 3+} phosphor (see inset), which has the color rendering index of 78 and color temperature of 6300 K. - Highlights: • We reported a new yellow nitride phosphor suitable for solid state lighting. • We solved the crystal structure and evidenced a disordered Si/Al distribution. • We fabricated a high color rendering white LEDs by using a single SrAlSi4N7:Ce.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Electronic structure and surface properties of MgB 2 (0001) upon oxygen adsorption [Electronic structure and surface properties of MgB2: oxygen adsorption on MgB2(0001)]

Here, we use density-functional theory to investigate the bulk and surface properties of MgB 2 . The unique bonding structure of MgB 2 is investigated by Bader's atoms-in-molecules, charge density difference, and occupancy projected band structure analyses. Oxygen adsorption on the charge-depleted surfaces of MgB 2 is studied by a surface potential energy mapping method, reporting a complete map including low-symmetry binding sites. The B-terminated MgB 2 (0001) demonstrates reconstruction of the graphenelike B layer, and the reconstructed geometry exposes a threefold site of the subsurface Mg, making it accessible from the surface. Detailed reconstruction mechanisms are studied by simulated annealing method based on ab initio molecular dynamics and nudged elastic band calculations. The surface clustering of B atoms significantly modifies the B 2p states to occupy low energy valence states. The present paper emphasizes that a thorough understanding of the surface phase may explain an apparent inconsistency in the experimental surface characterization of MgB 2 . Furthermore, these results suggest that the surface passivation can be an important technical challenge when it comes to development of a superconducting device using MgB 2 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗