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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Experimental and theoretical investigations of the polar intermetallics SrPt{sub 3}Al{sub 2} and Sr{sub 2}Pd{sub 2}Al

SrPt{sub 3}Al{sub 2}, a CaCu{sub 5} relative (P6/mmm; a = 566.29(3), c = 389.39(3) pm; wR{sub 2} = 0.0202, 121 F{sup 2} values, 9 parameters), and Sr{sub 2}Pd{sub 2}Al, isostructural to Ca{sub 2}Pt{sub 2}Ge (Fdd2; a = 1041.45(5), b = 1558.24(7), c = 604.37(3) pm; wR{sub 2} = 0.0291, 844 F{sup 2} values, 25 parameters) have been prepared from the elements. The crystal structures have been investigated by single crystal X-ray diffraction. Structural relaxation confirmed the electronic stability of SrPt{sub 3}Al{sub 2}, while orthorhombic Sr{sub 2}Pd{sub 2}Al might be a metastable polymorph as it is energetically competitive to its monoclinic variant. Both compounds are predicted to be metallic conductors as their density-of-states (DOS) are non-zero at the Fermi level. COHP bonding analysis coupled with Bader effective charge analysis suggest that the title compounds are polar intermetallic phases in which strong Pt–Al and Pd–Al covalent bonds are present, while a significant electron transfer from Sr atoms to the [Pt{sub 3}Al{sub 2}]{sup δ–} or [Pd{sub 2}Al]{sup δ–} network is found. - Graphical abstract: Chains of Pd atoms in the crystal structure of Sr{sub 2}Pd{sub 2}Al get connected by Al atoms in the shape of a distorted tetrahedra. The band structure calculations confirm weak Pd–Pd interactions. - Highlights: • SrPt{sub 3}Al{sub 2} and Sr{sub 2}Pd{sub 2}Al discovered and crystallographically investigated. • DFT predicts the here reported orthorhombic Sr{sub 2}Pd{sub 2}Al to be competitive in energy to the presently unknown monoclinic Sr{sub 2}Pd{sub 2}Al. • Bader charge analysis indicates SrPt{sub 3}Al{sub 2} and Sr{sub 2}Pd{sub 2}Al are polar intermetallics.

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

TlSn 2 I 5 , a Robust Halide Antiperovskite Semiconductor for γ-Ray Detection at Room Temperature

The semiconductor TlSn 2 I 5 with a two-dimensional crystal structure and an antiperovskite topology is a promising novel detection material. The compound crystallizes in the I4/mcm space group, has an indirect band gap of 2.14 eV, and melts congruently at 314 °C. Electronic band structure calculations reveal that the most facile electron transport is along the ab layered plane. Compared to CH 3 NH 3 PbX 3 (X = Br, I), TlSn 2 I 5 features higher long-term stability, higher photon stopping power (average atomic number of 55), higher resistivity (~10 10 Ω·cm), and robust mechanical properties. Centimeter-size TlSn 2 I 5 single crystals grown from the melt by the Bridgman method can be used to fabricate detector devices, which detect Ag Kα X-rays (22 keV), 57 Co γ-rays (122 keV), and 241 Am α-particles (5.5 MeV). The mobility-lifetime product and mobility for electrons were estimated to be 1.1 × 10 -3 cm 2 ·V -1 and 94 ± 16 cm 2 ·V -1 ·s -1 , respectively. Unlike other halide perovskites, TlSn 2 I 5 shows no signs of ionic polarization under long-term, high-voltage bias.

36 MATERIALS SCIENCE↗
DOE OSTI2016

First-principles study of electronic properties of Si doped FeSe{sub 0.9} alloys

We have performed first-principles study of electronic and superconducting properties of FeSe{sub 0.9-x}Si{sub x} (x = 0.0, 0.05) alloys using Korringa-Kohn-Rostoker Atomic Sphere Approximation within the coherent potential approximation (KKR-ASA-CPA). In our calculations, we used the local density approximation (LDA) for the exchange correlation potential. Our calculations show that these alloys are nonmagnetic in nature. We found that the substitution of Si at Se site into FeSe{sub 0.9} made subtle affects in the electronic structure with respect to the parent FeSe. The results have been analyzed in terms of changes in the density of states (DOS), band structures, Fermi surfaces and the superconducting transition temperature of FeSe{sub 0.9} and FeSe{sub 0.85}Si{sub 0.05} alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Topological Hopf and Chain Link Semimetal States and Their Application to Co 2 Mn G a

Topological semimetals can be classified by the connectivity and dimensionality of the band crossings in momentum space. The band crossings of a Dirac, Weyl, or an unconventional fermion semimetal are zero-dimensional (0D) points, whereas the band crossings of a nodal-line semimetal are one-dimensional (1D) closed loops. Here we propose that the presence of perpendicular crystalline mirror planes can protect three-dimensional (3D) band crossings characterized by nontrivial links such as a Hopf link or a coupled chain, giving rise to a variety of new types of topological semimetals. We show that the nontrivial winding number protects topological surface states distinct from those in previously known topological semimetals with a vanishing spin-orbit interaction. We also show that these nontrivial links can be engineered by tuning the mirror eigenvalues associated with the perpendicular mirror planes. Using first-principles band structure calculations, we predict the ferromagnetic full Heusler compound Co 2 MnGa as a candidate. Here, both Hopf link and chainlike bulk band crossings and unconventional topological surface states are identified.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Phononic Helical Nodal Lines with PT Protection in MoB 2

While condensed matter systems host both fermionic and bosonic quasiparticles, reliably predicting and empirically verifying topological states is only mature for Fermionic electronic structures, leaving topological Bosonic excitations sporadically explored. This is unfortunate, as Bosonic systems such as phonons offer the opportunity to assess spinless band structures where nodal lines can be realized without invoking special additional symetries to protect against spin-orbit coupling. Here we combine first-principles calculations and meV-resolution inelastic x-ray scattering to demonstrate the first realization of parity-time reversal symmetry protected helical nodal lines in the phonon spectrum of MoB 2 . This structure is unique to phononic systems as the spin-orbit coupling present in electronic systems tends to lift the degeneracy away from high-symmetry locations. Our study establishes a protocol to accurately identify topological Bosonic excitations, opening a new route to explore exotic topological states in crystalline materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Synthesis and Crystal and Electronic Structures of the Zintl Phase Sr21Cd4Sb18

Reported herein are the synthesis and crystal chemistry analysis of the Zintl phase Sr21Cd4Sb18. Single crystals of this compound were grown using the Sn-flux method, and structural characterization was carried out using single-crystal X-ray diffraction. Crystal data: Monoclinic space group C2/m (No. 12, Z = 4); a = 18.2536(6) Å, b = 17.4018(5) Å, and c = 17.8979(6) Å, β = 92.024(1)°. The structure is based on edge- and corner-shared CdSb4 tetrahedra, which ultimately form octameric [Cd8Sb22] fragments, where two symmetry-equivalent subunits are connected via a homoatomic Sb–Sb interaction. The electronic band structure calculations contained herein reveal the emergence of a direct gap between the valence and the conduction bands.

Ghosh, Kowsik (ORCID:0000000326227046)↗
DOE OSTI2019

Silicene, Siloxene, or Silicane? Revealing the Structure and Optical Properties of Silicon Nanosheets Derived from Calcium Disilicide

Si-nanosheets (Si-NSs) have recently attracted considerable attention due to their potential as next-generation materials for electronic, optoelectronic, spintronic, and catalytic applications. Even though monolayer Si-NSs were first synthesized over 150 years ago via topotactic deintercalation of CaSi 2 , there is a lack of consensus within the literature regarding the structure and optical properties of this material. Herein, we provide conclusive evidence of the structural and chemical properties of Si-NSs produced by the deintercalation of CaSi 2 with cold (~–30 °C) aqueous HCl and characterize their optical properties. We use a wide range of techniques, including XRD, FTIR, Raman, solid-state NMR, SEM, TEM, EDS, XPS, diffuse reflectance absorbance, steady-state photoluminescence, time-resolved photoluminescence, and thermal decomposition; when they are combined together, these techniques enable unique insight into the structural and optical properties of the Si-NSs. Additionally, we support the experimental findings with density functional theory (DFT) calculations to simulate FTIR, Raman, solid-state NMR, interband electronic transitions, and band structures. We determined that the Si-NSs consist of buckled Si monolayers that are primarily monohydride terminated. We characterize the nanosheet optical properties, finding they have a band gap of ~2.5 eV with direct-like behavior and an estimated quantum yield of ~9%. Given the technological importance of Si, these results are encouraging for a variety of optoelectronic technologies, such as phosphors, light-emitting diodes, and CMOS-compatible photonics. Furthermore, our results provide critical structural and optical properties to help guide the research community in integrating Si-NSs into optoelectronic and quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Mechanism of charge transfer and its impacts on Fermi-level pinning for gas molecules adsorbed on monolayer WS{sub 2}

Density functional theory calculations were performed to assess changes in the geometric and electronic structures of monolayer WS{sub 2} upon adsorption of various gas molecules (H{sub 2}, O{sub 2}, H{sub 2}O, NH{sub 3}, NO, NO{sub 2}, and CO). The most stable configuration of the adsorbed molecules, the adsorption energy, and the degree of charge transfer between adsorbate and substrate were determined. All evaluated molecules were physisorbed on monolayer WS{sub 2} with a low degree of charge transfer and accept charge from the monolayer, except for NH{sub 3}, which is a charge donor. Band structure calculations showed that the valence and conduction bands of monolayer WS{sub 2} are not significantly altered upon adsorption of H{sub 2}, H{sub 2}O, NH{sub 3}, and CO, whereas the lowest unoccupied molecular orbitals of O{sub 2}, NO, and NO{sub 2} are pinned around the Fermi-level when these molecules are adsorbed on monolayer WS{sub 2}. The phenomenon of Fermi-level pinning was discussed in light of the traditional and orbital mixing charge transfer theories. The impacts of the charge transfer mechanism on Fermi-level pinning were confirmed for the gas molecules adsorbed on monolayer WS{sub 2}. The proposed mechanism governing Fermi-level pinning is applicable to the systems of adsorbates on recently developed two-dimensional materials, such as graphene and transition metal dichalcogenides.

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

Pseudomorphic GeSn/Ge (001) heterostructures

The synthesis of pseudomorphic GeSn heterostructures on a Ge (001) substrate by molecular-beam epitaxy is described. Investigations by transmission electron microscopy show that the GeSn layers are defect free and possess cubic diamondlike structure. Photoluminescence spectroscopy reveals interband radiative recombination in the GeSn quantum wells, which is identified as indirect transitions between the subbands of heavy electrons and heavy holes. On the basis of experimental data and modeling of the band structure of pseudomorphic GeSn compounds, the lower boundary of the bowing parameter for the indirect band gap is estimated as b{sub L} {>=} 1.47 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Effect of Hydrogen Passivation on the Electronic Structure of Ionic Semiconductor Nanostructures

In theoretical studies of thin film and nanostructured semiconductors, pseudohydrogen (PH) is widely used to passivate the surface dangling bonds. Based on these calculations, it is often believed that nanostructured semiconductors, due to quantum confinement, have a larger band gap than their bulk counterparts. Using first-principles band structure theory calculation and comparing systematically the differences between PH-passivated and real-hydrogen-passivated (RH-passivated) semiconductor surfaces and nanocrystals, we show that, unlike PH passivation that always increases the band gap with respect to the bulk value, RH passivation of the nanostructured semiconductors can either increase or decrease the band gap, depending on the ionicity of the nanocompounds. The differences between PH and RH passivations decreases when the covalency of the semiconductor increases and can be explained using a band coupling model. This observation greatly increases the tunability of nanostructured semiconductor properties, especially for wide-gap ionic semiconductors.

08 HYDROGEN↗
DOE OSTI2018

Anode-Design Strategies for Improved Performance of Polymer-Electrolyte Fuel Cells with Ultra-Thin Electrodes

Here, we report results of systematic, holistic, diagnostic, and cell studies to elucidate the mechanistic role of the experimentally determined influence of the anode gas-diffusion layer (GDL) on the performance of ultra-thin electrode polymer-electrolyte fuel cells, which can further enable fuel-cell market penetration. Measurements of product water balance and in situ neutron imaging of operational membrane-electrode-assembly water profiles demonstrate how improved performance is due to a novel anode GDL fiber-density modulated structure at the micrometer scale that removes water preferentially out of the anode, a key strategy to manage water in these cells. The banded structure results in low transport-resistance pathways, which affect water-droplet removal from the GDL surface. This interfacial effect is unexpectedly shown to be critical for decreasing overall water holdup throughout the cell. Finally, these studies demonstrate a new material paradigm for understanding and controlling fuel-cell water management and related high-power technologies or electrodes where multiphase flow occurs.

25 ENERGY STORAGE↗
DOE OSTI2018

Fragile aspects of topological transition in lossy and parity-time symmetric quantum walks

Quantum walks often provide telling insights about the structure of the system on which they are performed. Here, in PT-symmetric and lossy dimer lattices, the topological properties of the band structure manifest themselves in the quantization of the mean displacement of such a walker. We investigate the fragile aspects of a topological transition in these two dimer models. We find that the transition is sensitive to the initial state of the walker on the Bloch sphere, and the resultant mean displacement has a robust topological component and a quasiclassical component. In PT symmetric dimer lattices, we also show that the transition is smeared by nonlinear effects that become important in the PT-symmetry broken region. By carrying out consistency checks via analytical calculations, tight-binding results, and beam-propagation-method simulations, we show that our predictions are easily testable in today’s experimental systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Raman and electrical transport properties of few-layered arsenic-doped black phosphorus

Black phosphorus (b-P) is an allotrope of phosphorus whose properties have attracted great attention. In contrast to other 2D compounds, or pristine b-P, the properties of b-P alloys have yet to be explored. In this report, we present a detailed study on the Raman spectra and on the temperature dependence of the electrical transport properties of As-doped black phosphorus (b-AsP) for an As fraction x = 0.25. The observed complex Raman spectra were interpreted with the support of Density Functional Theory (DFT) calculations since each original mode splits in three due to P–P, P–As, and As–As bonds. Field-effect transistors (FET) fabricated from few-layered b-AsP exfoliated onto Si/SiO 2 substrates exhibit hole-doped like conduction with a room temperature ON/OFF current ratio of ~10 3 and an intrinsic field-effect mobility approaching ~300 cm 2 V -1 s -1 at 300 K which increases up to 600 cm2 V-1 s-1 at 100 K when measured via a 4-terminal method. Remarkably, these values are comparable to, or higher, than those initially reported for pristine b-P, indicating that this level of As doping is not detrimental to its transport properties. The ON to OFF current ratio is observed to increase up to 10 5 at 4 K. At high gate voltages b-AsP displays metallic behavior with the resistivity decreasing with decreasing temperature and saturating below T ~100 K, indicating a gate-induced insulator to metal transition. Similarly to pristine b-P, its transport properties reveal a high anisotropy between armchair (AC) and zig-zag (ZZ) directions. Electronic band structure computed through periodic dispersion-corrected hybrid Density Functional Theory (DFT) indicate close proximity between the Fermi level and the top of the valence band(s) thus explaining its hole doped character. Finally, our study shows that b-AsP has potential for optoelectronics applications that benefit from its anisotropic character and the ability to tune its band gap as a function of the number of layers and As content.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Spin–orbit effects on the electronic and optical properties of lead iodide

Lead iodide (PbI2) has gained much interest due to its direct electronic gap in the visible range and layered crystal structure. It has thereby been considered as a promising material for applications in atomically thin optoelectronic devices. In this work, we present a detailed investigation of the effect of spin–orbit coupling (SOC) that arises from the presence of heavy atoms on the electronic and optical properties of PbI2 using first-principles calculations based on density-functional theory and many-body perturbation theory. We find that SOC not only alters the bandgap but also induces the mixing of orbital characters, resulting in a significant change in the overall band structure and charge carrier effective masses. Moreover, the band orbital mixing caused by SOC results in the dramatic change in optical transition matrix elements and, correspondingly, the absorption spectrum. Our experimentally measured absorption spectra validate the calculation results and demonstrate the importance of SOC in the optical processes of PbI2. Our findings provide insights that are important for the potential use of PbI2 as a material platform for visible optoelectronic devices.

Physics↗
DOE OSTI2015

Electronic properties of graphene and effect of doping on the same

The electronic structure of pure and doped two dimensional crystalline material graphene have been computed and analyzed. Density functional theory has been employed to perform calculations. The electronic exchange and correlations are considered using local density approximation (LDA). The doped material is studied within virtual crystal approximation (VCA) upto 0.15e excess as well as deficient charge per unit cell. Full Potential Linear Augmented Plane Wave basis as implemented in ELK code has been used to perform the calculations. To ensures the monolayer of graphene, distance after which energy is almost constant when interlayer seperation is varied, is taken as separating distance between the layers. The obtained density of states and band structure is analyzed. Results show that there is zero band gap in undoped graphene and conduction and valence band meets at fermi level at symmetry point K. PDOS graph shows that near the fermi level the main contribution is due to 2p{sub z} electrons. By using VCA, calculations for doped graphene are done and the results for doped graphene are compared with undoped graphene. We found that by electron or hole doping, the point where conduction and valence bands meet can shift below or above the fermi level. The shift in bands seems almost as per rigid band model upto doping concentration studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Hydrogen Effect on Electron-Phonon Interactions in L1{sub 0} FePd

The effect of H position in L1{sub 0}FePd magnetic equiatomic layered structure on electron-phonon interactions is studied via ab initio pseudopotentials density functional approach in the general gradient approximation. The structures investigated are L1{sub 0}FePd (parent structure), and the specific hydrides 2(FePd)1H (H@Fe layer) and 2(FePd)2H (H@Pd layer). At ground state (0 K), electronic band structure results demonstrate the emergence of Fermi surfaces (FS) in topologies of small isolated multipockets in the hydrides. Using the harmonic approximation I find the phonon energy dispersion of parent and H@Fe simple and classical but for H@Pd complex. I linked this latter structure to its topology of FS, known as Kohn anomaly. Using McMillan-Eliashberg model, I get superconducting transition temperature (T{sub c}) values ≈ 0.00 K, 3.48 K, and 19.75 K for the parent, H@Fe and H@Pd respectively. Therefore, these hypothetical hydrides prove that H position in the structure has a direct influence on T{sub c} values and consequently the suppression of magnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗