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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Pressure Impact on the Crystal Structure, Optical, and Transport Properties in Layered Oxychalcogenides BiCu Ch O( Ch = S, Se)

The layered oxychalcogenides BiCuChO (Ch = S, Se, Te) represent a unique family of two-dimensional semiconductors with extraordinary optoelectronic and thermoelectric properties. Chemical strategies such as elemental doping have been used to modify their crystal structures and electronic configurations for better photocatalytic performances. Herein, we report the pressure impact on the crystalline and electronic band structures of BiCuChO (Ch = S, Se) with in situ synchrotron X-ray diffraction, Raman spectroscopy, electric resistivity and photocurrent measurements, and first-principle calculations. Under pressure, the crystalline lattices shrink continuously without symmetry breaking, which enhances the crystal field splitting; on the other hand, the pressure-induced charge delocalization causes the band broadening. The competition between the crystal field and charge delocalization demonstrates an efficient tool for band gap engineering: the electrical conductivity is enhanced below 12 GPa and monotonically decreases up to 40 GPa. In addition, BiCuSeO exhibits considerable photocurrent up to ~40 GPa, which suggests its potential application in pressure-responsive optoelectrical devices. Lastly, the comprehensive studies of the pressure effect on the crystal structure and electronic properties in two-dimensional semiconductors provide and in-depth understanding for developing new optoelectronic materials under extreme conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design

Density functional theory calculations are used to explore hexagonal (HX) NiAs-like polymorphs of Zr(B,C,N) and compare with corresponding Zr(B,C,N) Hagg-like face-centered cubic rocksalt (B1) phases. While all predicted compounds are mechanically stable according to the Born-Huang criteria, only HX Zr(C,N) are found dynamically stable from ab initio molecular dynamics simulations and lattice dynamics calculations. HX ZrN emerges as a candidate structure with ground state energy, elastic constants, and extrinsic mechanical parameters comparable with those of B1 ZrN. Ab initio band structure and semi-classical Boltzmann transport calculations predict a metallic character and a monotonic increase in electrical conductivity with the number of valence electrons. Electronic structure calculations indicate that the HX phases gain their stability and mechanical attributes by Zr d- non-metal p hybridization and by broadening of Zr d bands. Furthermore, it is shown that the HX ZrN phase provides a low-energy coherent interface model for connecting B1 ZrN domains, with significant energetic advantage over an atomistic interface model derived from high resolution transmission electron microscopy images. The ab initio characterizations provided herein should aid the experimental identification of non-Hagg-like hard phases. Furthermore, the results can also enrich the variety of crystalline phases potentially available for designing coherent interfaces in superhard nanostructured materials and in materials with multilayer characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Finding the hidden valence band of N = 7 armchair graphene nanoribbons with angle-resolved photoemission spectroscopy

To understand the optical and transport properties of graphene nanoribbons, an unambiguous determination of their electronic band structure is needed. In this work we demonstrate that the photoemission intensity of each valence sub-band, formed due to the quantum confinement in quasi-one-dimensional (1D) graphene nanoribbons, is a peaked function of the two-dimensional (2D) momentum. We resolve the long-standing discrepancy regarding the valence band effective mass (m* VB ) of armchair graphene nanoribbons with a width of N = 7 carbon atoms (7-AGNRs). In particular, angle-resolved photoemission spectroscopy (ARPES) and scanning tunneling spectroscopy report m* VB ≈0.2 and ≈0.4 of the free electron mass (m e ), respectively. ARPES mapping in the full 2D momentum space identifies the experimental conditions for obtaining a large intensity for each of the three highest valence 1D sub-bands. Our detail map reveals that previous ARPES experiments have incorrectly assigned the second sub-band as the frontier one. The correct frontier valence sub-band for 7-AGNRs is only visible in a narrow range of emission angles. For this band we obtain an ARPES derived effective mass of 0.4 m e , a charge carrier velocity in the linear part of the band of 0.63 x 10 6 m s -1 and an energy separation of only ≈60 meV to the second sub-band. Lastly, our results are of importance not only for the growing research field of graphene nanoribbons but also for the community, which studies quantum confined systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Doping Effects on Multivalence States, Electronic Structure, and Optical Band Gap in LaCrO 3 under Varied Atmospheres: An Integrated Experimental and Density Functional Theory Study

Doping effects on the valence state, electronic structure, and optical band and the effects on electrical conductivity were studied on the doped lanthanum chromite (LaCrO 3 ) system. The specific compositions studied were La 1–x Ca x CrO 3 (LCCx), La 1–x Sr x CrO 3 (LSCx), and La 0.8 Sr 0.2 Cr 1–x Mn x O 3 (LSCMx) (0.1 ≤ x ≤ 0.4). The powders were synthesized using a modified Pechini sol–gel method, and the ceramic samples were densified using a reactive sintering method resulting in densities >96% theoretical. X-ray photoelectron spectroscopy (XPS) was completed to characterize the defect states and cationic valence compensation as a result of divalent (Ca 2+ or Sr 2+ ) and trivalent (Mn 3+ ) substitutions. XPS was completed for samples tested in oxidizing and reducing atmospheres (up to 1500 °C), which provided insights into the oxidation state transitions induced by the Ca 2+ and Sr 2+ dopants. The work notably demonstrated, for the first time, the oxidation/reduction transitions of Cr 4+ to Cr 3+ in Sr 2+ /Mn 3+ co-doped samples under reducing atmospheres. Reflectance UV–vis spectrophotometry optical band gap measurements were also completed for the same materials; a decrease in the optical band gap (2.81–3.12 eV) was shown with increased substitution, suggesting electronic structure modifications in the LaCrO 3 perovskite. Density functional theory calculations validated experimental trends, predicting a diminishing band gap with a rising dopant concentration. The transition in Cr oxidation states was attributed to the presence of divalent/trivalent cations. These findings contribute some insights into methods to tune the LaCrO 3 electrical properties for various low- and high-temperature applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Synergistically optimized electrical and thermal transport properties of SnTe via alloying high-solubility MnTe

Lead chalcogenides are the most efficient thermoelectric materials. In comparison, SnTe, a lead-free analogue of PbTe, exhibits inferior thermoelectric performance due to low Seebeck coefficient and high thermal conductivity. In this report, we show that we can synergistically optimize the electrical and thermal transport properties of SnTe via alloying Mn. Further, we report that the introduction of Mn (0–50%) induces multiple effects on the band structure and microstructure of SnTe: for the former, it can tune the Fermi level and promote the convergence of the two valence bands, concurrently enhancing the Seebeck coefficient; for the latter, it can profoundly modify the microstructure into an all-scale hierarchical architecture (including nanoscale precipitates/MnTe laminates, stacking faults, layered structure, atomic-scale point defects, etc.) to scatter phonons with a broad range of mean free paths, strongly reducing the lattice thermal conductivity. Meanwhile, most significantly, the Mn alloying enlarges the energy gap of the conduction band (C band) and the light valence band (L band), thereby suppressing the bipolar thermal conductivity by increasing the band gap. The integration of these effects yields a high ZT of 1.3 at 900 K for 17% Mn alloyed SnTe.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Active learning for accelerated design of layered materials

Hetero-structures made from vertically stacked monolayers of transition metal dichalcogenides hold great potential for optoelectronic and thermoelectric devices. Discovery of the optimal layered material for specific applications necessitates the estimation of key material properties, such as electronic band structure and thermal transport coefficients. However, screening of material properties via brute force ab initio calculations of the entire material structure space exceeds the limits of current computing resources. Moreover, the functional dependence of material properties on the structures is often complicated, making simplistic statistical procedures for prediction difficult to employ without large amounts of data collection. Here, we present a Gaussian process regression model, which predicts material properties of an input hetero-structure, as well as an active learning model based on Bayesian optimization, which can efficiently discover the optimal hetero-structure using a minimal number of ab initio calculations. The electronic band gap, conduction/valence band dispersions, and thermoelectric performance are used as representative material properties for prediction and optimization. The Materials Project platform is used for electronic structure computation, while the BoltzTraP code is used to compute thermoelectric properties. Bayesian optimization is shown to significantly reduce the computational cost of discovering the optimal structure when compared with finding an optimal structure by building a regression model to predict material properties. The models can be used for predictions with respect to any material property and our software, including data preparation code based on the Python Materials Genomics (PyMatGen) library as well as python-based machine learning code, is available open source.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence

The dielectric effects of a substrate have been shown to be important for modulating the electronic properties of an adsorbate, especially in van der Waals heterostructures. Here, using the first-principles dielectric embedding GW approach within the framework of many-body perturbation theory, we perform a case study on the dielectric screening effects of hexagonal boron nitride (hBN) on various transition-metal dichalcogenides (TMDs). We consider three systems, monolayer MoS 2 , bilayer MoS 2 , and a mixed WS 2 /MoS 2 bilayer adsorbed on hBN, and examine three aspects of the substrate dielectric screening: (i) the thickness dependence and the monolayer-to-bulk transition, for which we consider the effects of one-, two-, three-, and four-layer hBN; (ii) the local-field effect, for which we numerically assess a common approximation of neglecting the in-plane local-field components of the substrate polarizability; and (iii) the spatial dependence, for which we consider the mixed WS 2 /MoS 2 bilayer adsorbed on hBN with either side facing the substrate. Finally, our results provide quantitative insight into how the substrate screening effects can be leveraged for band structure engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effects of partial La filling and Sb vacancy defects on CoS b 3 skutterudites

Over the past decade, the open frame ("cagey") structure of CoSb 3 skutterudite has invited intensive filling studies with various rare-earth elements for delivering state-of-the-art mid-temperature thermoelectric performance. In order to rationalize previously reported experimental results and provide new insight into the underexplored roles of La fillers and Sb vacancies, ab initio density functional theory studies, along with semi-classical Boltzmann transport theory calculations, are performed for pristine CoSb 3 of different lattice settings and La-filled CoSb 3 with and without Sb s mono- and di-vacancy defects. We examine the effects of van der Waals (vdW) interactions, spin-orbit coupling (SOC), spin polarization, partial La-filling, and Sb vacancy defects on the structural, electronic, and thermoelectric properties. The vdW interactions profoundly affect the lattice constant, which in turn affects the band gap. The SOC shows minor effects on the electronic and thermoelectric properties. The peculiar quasi-Dirac band in the pristine CoSb 3 largely survives La filling but not Sb vacancies, which instead introduce dispersive bands in the band gap region. Importantly, the band structure, density of states, and Fermi surface of La-filled CoSb 3 are significantly spin polarized, giving rise to spin-dependent thermoelectric properties. Seebeck coefficients directly calculated as a function of chemical potential are interpreted in connection with the electronic structures. Temperature-dependent Seebeck coefficients derived for the experimentally studied materials agree well with available experimental data. Seebeck coefficients obtained as a function of charge carrier concentration corroborate a thermoelectrically favorable role at high filling fractions played by the electron/hole pockets on the Fermi surface associated with the degenerate valleys/hills in the conduction/valence bands, respectively. Our results serve to advance the understanding of CoSb 3 skutterudite, a class of materials with important fundamental and application implications for thermoelectrics and spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

When van der Waals Met Kagome: A 2D Antimonide with a Vanadium-Kagome Network

2D materials showcase unconventional properties emerging from quantum confinement effects. In this work, a “soft chemical” route allows for the deintercalation of K + from the layered antimonide KV 6 Sb 6 , resulting in the discovery of a new metastable 2D-Kagome antimonide K 0.1(1) V 6 Sb 6 with a van der Waals gap of 3.2 Å. The structure of K 0.1(1) V 6 Sb 6 was determined via the synergistic techniques, including X-ray pair distribution function analysis, advanced transmission electron microscopy, and density functional theory calculations. The K 0.1(1) V 6 Sb 6 compound crystallizes in the monoclinic space group C2/m (a = 9.57(2) Å, b = 5.502(8) Å, c = 10.23(2) Å, β = 97.6(2)°, Z = 2). The [V 6 Sb 6 ] layers in K 0.1(1) V 6 Sb 6 are retained upon deintercalation and closely resemble the layers in the parent compound, yet deintercalation results in a relative shift of the adjacent [V 6 Sb 6 ] layers. The magnetic properties of the K 0.1(1) V 6 Sb 6 phase in the 2–300 K range are comparable to those of KV 6 Sb 6 and another Kagome antimonide KV 3 Sb 5 , consistent with nearly temperature-independent paramagnetism. Electronic band structure calculation suggests a nontrivial band topology with flat bands and opening of band crossing afforded by deintercalation. Transport property measurements reveal a metallic nature for K 0.1(1) V 6 Sb 6 and a low thermal conductivity of 0.6 W K –1 m –1 at 300 K. Additionally, ion exchange in KV 6 Sb 6 via a solvothermal route leads to a successful partial exchange of K + with A + (A = Na, Rb, and Cs). Here, this study highlights the tunability of the layered structure of the KV 6 Sb 6 compound, providing a rich playground for the realization of new 2D materials.

2D↗
DOE OSTI2014

Green (In,Ga,Al)P-GaP light-emitting diodes grown on high-index GaAs surfaces

We report on green (550–560 nm) electroluminescence (EL) from (Al{sub 0.5}Ga{sub 0.5}){sub 0.5}In{sub 0.5}P-(Al{sub 0.8}Ga{sub 0.2}){sub 0.5}In{sub 0.5}P double p-i-n heterostructures with monolayer-scale GaP insertions in the cladding layers and light-emitting diodes based thereupon. The structures are grown side-by-side on high-index and (100) GaAs substrates by molecular beam epitaxy. At moderate current densities (∼500 A/cm{sup 2}), the EL intensity of the structures is comparable for all substrate orientations. Opposite to the (100)-grown strictures, the EL spectra of (211) and (311)-grown devices are shifted towards shorter wavelengths (∼550 nm at room temperature). At high current densities (>1 kA/cm{sup 2}), a much higher EL intensity is achieved for the devices grown on high-index substrates. The integrated intensity of (311)-grown structures gradually saturates at current densities above 4 kA/cm{sup 2}, whereas no saturation is revealed for (211)-grown structures up to the current densities above 14 kA/cm{sup 2}. We attribute the effect to the surface orientation-dependent engineering of the GaP band structure, which prevents the escape of the nonequilibrium electrons into the indirect conduction band minima of the p-doped (Al{sub 0.8}Ga{sub 0.2}){sub 0.5}In{sub 0.5}P cladding layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Candidate ferroelectrics via ab initio high-throughput screening of polar materials

Ferroelectrics are a class of polar and switchable functional materials with diverse applications, from microelectronics to energy conversion. Computational searches for new ferroelectric materials have been constrained by accurate prediction of the polarization and switchability with electric field, properties that, in principle, require a comparison with a nonpolar phase whose atomic-scale unit cell is continuously deformable from the polar ground state. For most polar materials, such a higher-symmetry nonpolar phase does not exist or is unknown. Here, we introduce a general high-throughput workflow that screens polar materials as potential ferroelectrics. We demonstrate our workflow on 1978 polar structures in the Materials Project database, for which we automatically generate a nonpolar reference structure using pseudosymmetries, and then compute the polarization difference and energy barrier between polar and nonpolar phases, comparing the predicted values to known ferroelectrics. Focusing on a subset of 182 potential ferroelectrics, we implement a systematic ranking strategy that prioritizes candidates with large polarization and small polar-nonpolar energy differences. To assess stability and synthesizability, we combine information including the computed formation energy above the convex hull, the Inorganic Crystal Structure Database id number, a previously reported machine learning-based synthesizability score, and ab initio phonon band structures. To distinguish between previously reported ferroelectrics, materials known for alternative applications, and lesser-known materials, we combine this ranking with a survey of the existing literature on these candidates through Google Scholar and Scopus databases, revealing ~130 promising materials uninvestigated as ferroelectric. Our workflow and large-scale high-throughput screening lays the groundwork for the discovery of novel ferroelectrics, revealing numerous candidates materials for future experimental and theoretical endeavors.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Tensile-strain and doping enhanced direct bandgap optical transition of n{sup +} doped Ge/GeSi quantum wells

Band structures of tensile strained and n{sup +} doped Ge/GeSi quantum wells (QWs) are calculated by multiple-band k·p method. The energy dispersion curves of the Γ and L conduction subbands are obtained. The effects of tensile strain and n{sup +} doping in Ge on direct bandgap optical gain and spontaneous radiative recombination rate spectra are investigated including the electron leakage from Γ to L conduction subbands. Our results show that the optical gain and spontaneous radiative recombination rate can be significantly increased with the tensile strain, n-type doping concentration, and injection carrier density in the Ge QW. The free carrier absorption is calculated and cannot be ignored because of the heavily doped Ge. The pure TM mode polarized net optical gain up to 1153 cm{sup −1} can be achieved for the Ge/Ge{sub 0.986}Si{sub 0.014} QW with tensile strain of 1.61% and n-type doping concentration of 30 × 10{sup 18} cm{sup −3}.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Stacking-dependent electronic structure of bilayer silicene

Bilayer silicene (BLS) is a class of material that possibly holds both topological and superconducting properties; however, its structure is not fully understood. By scanning stacking modes and lattice constants using first principles calculations, several meta-stable configurations are identified, including a slightly faulted-AA packing structure, named slide-2AA. Different from the metallic properties of conventional AA and AB stacking forms, band structure of slide-2AA bilayer presents a sizeable indirect energy gap of ∼1.16 eV. A metal-semiconductor phase transition along the sliding pathway with a small energy barrier is also observed, indicating its electronic properties can be easily tuned by applying small shear force along the BLS surface plane. Such unique quantitative relationship of structure and electronic properties has profound implications in nanoelectronics and electromechanical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Intercalation induced quasi-freestanding layer in TiSe 2

Angle-resolved photoemission spectroscopy is employed to study the electronic structure of bulk TiSe 2 before and after doping with potassium impurities. A splitting in the conduction band into two branches is observed after room-temperature deposition. The splitting energy increases to approximately 130 meV when the sample is cooled to 40 K. One branch exhibits a nondispersive two-dimensional feature, while the other shows the characteristics of three-dimensional bulk band dispersion. Core-level spectroscopy suggests that the K impurities predominantly occupy the intercalated sites within the van der Waals gap. Furthermore, the results indicate the formation of a quasi-freestanding TiSe 2 layer. Additionally, doping completely suppresses the periodic lattice distortion in the surface region. These findings are further supported by density functional theory calculations, which compare the band structure of monolayer and bulk TiSe 2 with experimental data. Thus, the dimensional and intrinsic electronic properties of 1⁢𝑇−TiSe 2 can be controlled through the intercalation procedure used in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Light scattering from ultracold atomic gases in optical lattices at finite temperature

We study light scattering from atoms in optical lattices at finite temperature. We examine the light scattered by fermions in the noninteracting regime and by bosons in the superfluid and Mott insulating regimes. We extend previous theoretical studies to include the full band structure of the optical lattice. We find that light scattering that excites atoms out of the lowest band leads to an increase in light scattering away from the classical diffraction peaks and is largely temperature independent. This additional light scattering leads to lower efficiency of temperature measurements based on photon counting.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Observation of topological surface states and strong electron/hole imbalance in extreme magnetoresistance compound LaBi

The recent discovery of the extreme magnetoresistance (XMR) in the nonmagnetic rare-earth monopnictides La X (X = P, As, Sb, Bi,), a recently proposed new topological semimetal family, has inspired intensive research effort in the exploration of the correlation between the XMR and their electronic structures. Here in this work, using angle-resolved photoemission spectroscopy to investigate the three-dimensional band structure of LaBi, we unraveled its topologically nontrivial nature with the observation of multiple topological surface Dirac fermions, as supported by our ab initio calculations. Furthermore, we observed substantial imbalance between the volume of electron and hole pockets, which rules out the electron-hole compensation as the primary cause of the XMR in LaBi.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

Striated spectral activity in Jovian and Saturnian radio emission

Examination of high time resolution frequency-time spectrograms of radio emission measured near the Voyager 1 and 2 encounters with Jupiter reveals occasional striation patterns within the normally diffuse hectometric radiation. The patterns are characterized by distinctive banded structures of enhanced intensity meandering in frequency over time scales of minutes to tens of minutes. This banded form of striated spectral activity (SSA) has an occurrence probability of the order of 5 percent during the three weeks before and after Jupiter encounters. Plots of single 6-s frequency sweeps often exhibit a slow rise in intensity followed by a sharp drop-off in each band as frequency decreases. Banded SSA is often preceded or followed by chaotic SSA in which banding of the emission becomes discontinuous or unrecognizable, although the intensity modulation is still evident. Although SSA normally occurs in the frequency range of roughly 0.2-1.0 MHz, similar but longer-lasting patterns have been found occasionally in decametric emission above 10 MHz. Analogous modulation has also been observed in the Saturnian radio emission, suggesting that SSA may be a common feature intrinsic to the radio emission at both planets.

Thieman, James R.↗
NASA NTRS1990

Ion cyclotron bands in VLF saucers

In the wideband VLF data obtained by the polar orbiting DE-1 satellite over the polar night ion trough region of the upper ionosphere, conspicuous frequency-band structures are found to occur both in absorption and emission, particularly associating with VLF saucers. The attenuation bands indicate that the ions of atomic hydrogen from the polar ionosphere are accelerated by the ac electric fields of VLF waves oscillating normal to the static magnetic field, analogous to a cyclotron accelerator. The observed frequencies of the cyclotron harmonics suggest that the acceleration is taking place in the layer below the satellite at a geocentric distance of less than about 1.5 earth radii. This example indicates the existence of upward propagating hiss at those altitudes inside the auroral zone. On the other hand, the frequency shifts of the emission bands are attributed to a combination of two different types of Doppler shift, one due to the orbital motion of the satellite and the other due to the upward motion of the medium at the emission source. This indicates the existence of an upward plasma flow at the source, with a velocity of the order of 20 km/s inside the saucer. The amount of this frequency shift decreases with increasing harmonic order, indicating a higher phase velocity for the electrostatic waves of higher harmonic order.

Maeda, Kaichi↗