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DOE OSTI2021

High-throughput search for magnetic topological materials using spin-orbit spillage, machine learning, and experiments

Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation. Here, we use systematic high-throughput density functional theory calculations to identify magnetic topological materials from the ≈ 40000 three-dimensional materials in the JARVIS-DFT database. First, we screen materials with net magnetic moment > 0.5 μB and spin-orbit spillage > 0.25, resulting in 25 insulating and 564 metallic candidates. The spillage acts as a signature of spin-orbit induced band-inversion. Then, we carry out calculations of Wannier charge centers, Chern numbers, anomalous Hall conductivities, surface bandstructures, and Fermi-surfaces to determine interesting topological characteristics of the screened compounds. We also train machine learning models for predicting the spillage, bandgaps, and magnetic moments of new compounds, to further accelerate the screening process. We experimentally synthesize and characterize a few candidate materials to support our theoretical predictions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Direct Observation of the E_ Resonant State in GaAs1-xBix

Bismuth-derived resonant states with T2 symmetry are detected in the valence band of GaAs1-xBix using electromodulated reflectance. A doublet is located 42 meV below the valence band edge of GaAs that is split by local strain around isolated Bi impurity atoms. A transition associated with a singlet is also observed just above the GaAs spin orbit split-off band. These states move deeper into the valence band with increasing Bi concentration but at a much slower rate than the well-known giant upward movement of the valence band edge in GaAs1-xBix. Our results provide key new insights for clarifying the mechanisms by which isovalent impurities alter the bandstructure of the host semiconductor.

14 SOLAR ENERGY↗

DOE OSTI2016

Electronic band structure trends of perovskite halides: Beyond Pb and Sn to Ge and Si

The trends in electronic band structure are investigated in the cubic ABX 3 halide perovskites fo rA=Cs;B=Pb,Sn, Ge, Si; andX=I, Br, Cl. The gaps are found to decrease from Pb to Sn and from Ge to Si, but increase from Sn to Ge. The trend is explained in terms of the atomic levels of the group-IV element and the atomic sizes which changes the amount of hybridization with X-p and hence the valence bandwidth. Along the same series spin-orbit coupling also decreases and this tends to increase the gap because of the smaller splitting of the conduction band minimum. Both effects compensate each other to a certain degree. The trend with halogens is to reduce the gap from Cl to I, i.e., with decreasing electronegativity. The part of the tolerance factor in avoiding octahedron rotations and octahedron edge sharing is discussed. The Ge containing compounds have tolerance factor t>1 and hence do not show the series of octahedral rotation distortions and the existence of edge-sharing octahedral phases known for Pb and Sn-based compounds, but rather a rhombohedral distortion. CsGeI 3 is found to have a suitable gap for photovoltaics both in its cubic (high-temperature) and rhombohedral (low-temperature) phases. The structural stability of the materials in the different phases is also discussed. We find the rhombohedral phase to have lower total energy and slightly larger gaps but to present a less significant distortion of the bandstructure than the edge-sharing octahedral phases, such as the yellow phase in CsSnI3. The corresponding silicon based compounds have not yet been synthesized and therefore our estimates are less certain but indicate a small gap for cubic CsSiI 3 and CsSiBr 3 of about 0.2±0.2 eV and 0.8±0.6 eV for CsSiCl 3 . The intrinsic stability of the Si compounds is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal

Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only moderately accurate. We compute from first principles the electron-phonon scattering and the phonon-limited hole mobility of naphthalene crystal in the framework of ab initio band theory. Our calculations combine GW electronic bandstructures, ab initio electron-phonon scattering, and the Boltzmann transport equation. The calculated hole mobility is in very good agreement with experiment between 100–300K, and we can predict its temperature dependence with high accuracy. Here we show that scattering between intermolecular phonons and holes regulates the mobility, though intramolecular phonons possess the strongest coupling with holes. We revisit the common belief that only rigid molecular motions affect carrier dynamics in organic molecular crystals. Our paper provides a quantitative and rigorous framework to compute charge transport in organic crystals and is a first step toward reconciling band theory and carrier hopping computational methods.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Tailoring ferromagnetic resonance in bicomponent artificial spin ices

Magnonic crystals are artificial media in which magnetic properties such as saturation magnetization or relative permeability are periodically modulated in space, allowing for effective control of the magnonic bandstructure by geometrical structuring. From this end, artificial spin ice - arrays of interacting nanomagnets - can be viewed as reprogrammable twodimensional magnonic crystal. Here, we introduce a new kind of bicomponent artificial spin ice that is made of two dissimilar ferromagnetic metals arranged on complementary lattice sites. It is shown that the resonant dynamics can effectively be controlled based on the distinct magnetic properties of the two materials. We use broadband ferromagnetic resonance to measure the spin-wave eigenmodes of the different sublattices. Here, we compare the ferromagnetic resonance spectra of the single component arrays with the spectrum of a bicomponent system that can be interpreted using a superposition principle. Furthermore, we show that the switching behavior of the sublattices affects one another.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

High-harmonic generation from artificially stacked 2D crystals

Here, we report a coherent layer-by-layer build-up of high-order harmonic generation (HHG) in artificially stacked transition metal dichalcogenides (TMDC) crystals in their various stacking configurations. In the experiments, millimeter-sized single crystalline monolayers are synthesized using the gold foil-exfoliation method, followed by artificially stacking on a transparent substrate. High-order harmonics up to the 19th order are generated by the interaction with a mid-infrared (MIR) driving laser. We find that the generation is sensitive to both the number of layers and their relative orientation. For AAAA stacking configuration, both odd- and even-orders exhibit a quadratic increase in intensity as a function of the number of layers, which is a signature of constructive interference of high-harmonic emission from successive layers. Particularly, we observe some deviations from this scaling at photon energies above the bandgap, which is explained by self-absorption effects. For AB and ABAB stacking, even-order harmonics remain below the detection level, consistent with the presence of inversion symmetry. Our study confirms our capability of producing nonperturbative high-order harmonics from stacked layered materials subjected to intense MIR fields without damaging samples. Our results have implications for optimizing solid-state HHG sources at the nanoscale and developing high-harmonics as an ultrafast probe of artificially stacked layered materials. Because the HHG process is a strong-field driven process, it has the potential to probe high-momentum and energy states in the bandstructure combined with atomic-scale sensitivity in real space, making it an attractive probe of novel material structures such as the Moiré pattern.

2D materials↗

NASA NTRS1989

Approaches toward a blue semiconductor laser

Possible approaches for obtaining semiconductor diode laser action in the blue region of the spectrum are surveyed. A discussion of diode lasers is included along with a review of the current status of visible emitters, presently limited to 670 nm. Methods are discussed for shifting laser emission toward shorter wavelengths, including the use of II-IV materials, the increase in the bandgap of III-V materials by addition of nitrogen, and changing the bandstructure from indirect to direct by incorporating interstitial atoms or by constructing superlattices. Non-pn-junction injection methods are surveyed, including avalanche breakdown, Langmuir-Blodgett diodes, heterostructures, carrier accumulation, and Berglund diodes. Prospects of inventing new multinary semiconducting materials are discussed, and a number of novel materials described in the literature are tabulated. New approaches available through the development of quantum wells and superlattices are described, including resonant tunneling and the synthesis of arbitrary bandgap materials through multiple quantum wells.

Ladany, I.↗

NASA NTRS2000

Optimization of Microelectronic Devices for Sensor Applications

The NASA/JPL goal to reduce payload in future space missions while increasing mission capability demands miniaturization of active and passive sensors, analytical instruments and communication systems among others. Currently, typical system requirements include the detection of particular spectral lines, associated data processing, and communication of the acquired data to other systems. Advances in lithography and deposition methods result in more advanced devices for space application, while the sub-micron resolution currently available opens a vast design space. Though an experimental exploration of this widening design space-searching for optimized performance by repeated fabrication efforts-is unfeasible, it does motivate the development of reliable software design tools. These tools necessitate models based on fundamental physics and mathematics of the device to accurately model effects such as diffraction and scattering in opto-electronic devices, or bandstructure and scattering in heterostructure devices. The software tools must have convenient turn-around times and interfaces that allow effective usage. The first issue is addressed by the application of high-performance computers and the second by the development of graphical user interfaces driven by properly developed data structures. These tools can then be integrated into an optimization environment, and with the available memory capacity and computational speed of high performance parallel platforms, simulation of optimized components can proceed. In this paper, specific applications of the electromagnetic modeling of infrared filtering, as well as heterostructure device design will be presented using genetic algorithm global optimization methods.

Cwik, Tom↗

NASA NTRS2001

2D Quantum Transport Modeling in Nanoscale MOSFETs

We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions, oxide tunneling and phase-breaking scattering are treated on an equal footing. Electron bandstructure is treated within the anisotropic effective mass approximation. We present the results of our simulations of MIT 25 and 90 nm "well-tempered" MOSFETs and compare them to those of classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. These results are consistent with 1D Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and subthreshold current has been studied. The shorter gate length device has an order of magnitude smaller leakage current than the longer gate length device without a significant trade-off in on-current.

Svizhenko, Alexei↗

NASA NTRS2002

Effects of Structural Deformation and Tube Chirality on Electronic Conductance of Carbon Nanotubes

A combination of large scale classical force-field (UFF), density functional theory (DFT), and tight-binding Green's function transport calculations is used to study the electronic properties of carbon nanotubes under the twist, bending, and atomic force microscope (AFM)-tip deformation. We found that in agreement with experiment a significant change in electronic conductance can be induced by AFM-tip deformation of metallic zigzag tubes and by twist deformation of armchair tubes. The effect is explained in terms of bandstructure change under deformation.

Svizhenko, Alexei↗

NASA NTRS1998

Modeling and Simulation of Semiconductor Quantum Well Structures and Lasers

In this talk I will cover two aspects of modeling and simulation efforts at NASA Ames Research Center. In the quantum well structure simulation, we typically start from the quantum mechanical calculation of the quantum well structures for the confined/and unconfined eigen states and functions. A bandstructure calculation of the k*p type is then performed for the confined valence states. This information is then used to computer the optical gain and refractive index of the quantum well structures by solving the linearized multiband semiconductor Bloch equations with the many-body interactions included. In our laser simulation, we typically solve the envelope equations for the laser field in space-time domain, coupled with a reduced set of material equations using the microscopic calculation of the first step. Finally I will show some examples of both aspects of simulation and modeling.

Ning, Cun-Zheng↗

NASA NTRS2003

Microscopic Modeling of Intersubband Resonances in InAs/AlSb Quantum Wells

Linear absorption spectra from intersubband resonance in InAs/AlSb quantum wells are analyzed theoretically using the intersubband semiconductor Bloch equation approach. Our model goes beyond the Hartree-Fock approximation and treats particle-particle correlations under the second Born approximation. Electron-electron and -LO phonon scatterings from such a treatment describe intrinsic line broadening to the intersubband resonance. Electron subbands are determined self-consistently with a spurious-state-free 8-band k.p Hamiltonian under the envelope function approximation. To compare with experimental measurements, we also included line broadening due to electron-interface roughness scattering. Excellent agreement was achieved for temperature-dependent absorption spectra in the mid-infrared frequency range, after taking into careful account the interplay of material parameters, nonparabolicity in bandstructure, and many-body effects.

Li, Jian-Zhong↗

NASA NTRS2003

Many-Body Effects in Quantum-Well Intersubband Transitions

Intersubband polarization couples to collective excitations of the interacting electron gas confined in a semiconductor quantum well (Qw) structure. Such excitations include correlated pair excitations (repellons) and intersubband plasmons (ISPs). The oscillator strength of intersubband transitions (ISBTs) strongly varies with QW parameters and electron density because of this coupling. We have developed a set of kinetic equations, termed the intersubband semiconductor Bloch equations (ISBEs), from density matrix theory with the Hartree-Fock approximation, that enables a consistent description of these many-body effects. Using the ISBEs for a two-conduction-subband model, various many-body effects in intersubband transitions are studied in this work. We find interesting spectral changes of intersubband absorption coefficient due to interplay of the Fermi-edge singularity, subband renormalization, intersubband plasmon oscillation, and nonparabolicity of bandstructure. Our results uncover a new perspective for ISBTs and indicate the necessity of proper many-body theoretical treatment in order for modeling and prediction of ISBT line shape.

Li, Jian-Zhong↗

NASA NTRS1999

Si Tight-Binding Parameters from Genetic Algorithm Fitting

Quantum mechanical simulations of carrier transport in Si require an accurate model of the complicated Si bandstructure. Tight-binding models are an attractive method of choice since they bear the full electronic structure symmetry in them and they can discretize a realistic device on an atomic scale.

genetic algorithm Tight-Binding Parameters↗

DOE OSTI2019

PyProcar: A Python library for electronic structure pre/post-processing

The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each k-point in the Brillouin zone and band in an electronic structure calculation. This can be performed on top of any electronic structure code, as long as the band and projection information is written in the PROCAR format, as done by the VASP and ABINIT codes. PyProcar can be easily modified to read other formats as well. This package is particularly suitable for understanding atomic effects into the band structure, Fermi surface, spin texture, etc. PyProcar can be conveniently used in a command line mode, where each one of the parameters define a plot property. In the case of Fermi surfaces, the package is able to plot the surface with colors depending on other properties such as the electron velocity or spin projection. Furthermore, the mesh used to calculate the property does not need to be the same as the one used to obtain the Fermi surface. A file with a specific property evaluated for each k-point in a k-mesh and for each band can be used to project other properties such as electron–phonon mean path, Fermi velocity, electron effective mass, etc. Another existing feature refers to the band unfolding of supercell calculations into predefined unit cells.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Effects of rapid thermal annealing on the structural and local atomic properties of ZnO: Ge nanocomposite thin films

We have investigated the structural and local atomic properties of Ge nanocrystals (Ge-ncs) embedded ZnO (ZnO: Ge) thin films. The films were deposited by sequential sputtering of ZnO and Ge thin film layers on z-cut quartz substrates followed by an ex-situ rapid thermal annealing (RTA) at 600 °C for 30, 60, and 90 s under forming gas atmosphere. Effects of RTA time on the evolution of Ge-ncs were investigated by x-ray diffraction (XRD), scanning electron microscopy (SEM), hard x-ray photoelectron spectroscopy (HAXPES), and extended x-ray absorption fine structure (EXAFS). XRD patterns have clearly shown that fcc diamond phase Ge-ncs of sizes ranging between 18 and 27 nm are formed upon RTA and no Ge-oxide peak has been detected. However, cross-section SEM images have clearly revealed that after RTA process, Ge layers form varying size nanoclusters composed of Ge-ncs regions. EXAFS performed at the Ge K-edge to probe the local atomic structure of the Ge-ncs has revealed that as prepared ZnO:Ge possesses Ge-oxide but subsequent RTA leads to crystalline Ge structure without the oxide layer. In order to study the occupied electronic structure, HAXPES has been utilized. The peak separation between the Zn 2p and Ge 3d shows no significant change due to RTA. This implies little change in the valence band offset due to RTA.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2015

A new form of Ca{sub 3}P{sub 2} with a ring of Dirac nodes

We report the synthesis and crystal structure of a new high-temperature form of Ca{sub 3}P{sub 2}. The crystal structure was determined through Rietveld refinements of synchrotron powder x-ray diffraction data. This form of Ca{sub 3}P{sub 2} has a crystal structure of the hexagonal Mn{sub 5}Si{sub 3} type, with a Ca ion deficiency compared to the ideal 5:3 stoichiometry. This yields a stable, charge-balanced compound of Ca{sup 2+} and P{sup 3−}. We also report the observation of a secondary hydride phase, Ca{sub 5}P{sub 3}H, which again is a charge-balanced compound. The calculated band structure of Ca{sub 3}P{sub 2} indicates that it is a three-dimensional Dirac semimetal with a highly unusual ring of Dirac nodes at the Fermi level. The Dirac states are protected against gap opening by a mirror plane in a manner analogous to what is seen for graphene.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Switchable photovoltaic and polarization modulated rectification in Si-integrated Pt/(Bi 0.9 Sm 0.1 )(Fe 0.97 Hf 0.03 )O 3 /LaNiO 3 heterostructures

In this paper, we studied switchable photovoltaic and photo-diode characteristics of Pt/(Bi 0.9 Sm 0.1 )(Fe 0.97 Hf 0.03 )O 3 / LaNiO 3 (Pt/BSFHO/LNO) heterostructures integrated on Si (100). The directions of photocurrent (J SC ) and rectification are found to be reversibly switchable after applying external poling voltages. In pristine state, metal-ferroelectric-metal capacitor Pt/BSFHO/LNO shows J SC ~ 32 μA/cm 2 and V OC ~ 0.04 V, which increase to maximum value of J SC ~ 303 (-206) μA/cm 2 and V OC ~ -0.32 (0.26) V after upward (downward) poling at ±8 V. Finally, we believe that Schottky barrier modulation by polarization flipping at Pt/BSFHO interface could be a main driving force behind switchable photovoltaic and rectifying diode characteristics of Pt/BSFHO/LNO heterostructures.

36 MATERIALS SCIENCE↗