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

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At least 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Effect of localization on photoluminescence and zero-field splitting of silicon color centers

The study of defect centers in silicon has been recently reinvigorated by their potential applications in optical quantum information processing. A number of silicon defect centers emit single photons in the telecommunication O-band, making them promising building blocks for quantum networks between computing nodes. The two-carbon G-center, self-interstitial W-center, and spin-1/2 T-center are the most intensively studied silicon defect centers, yet despite this, there is no consensus on the precise configurations of defect atoms in these centers, and their electronic structures remain ambiguous. Here, in this work, we employ ab initio density functional theory to characterize these defect centers, providing insight into the relaxed structures, band structures, and photoluminescence spectra, which are compared to experimental results. Motivation is provided for how these properties are intimately related to the localization of electronic states in the defect centers. In particular, we present the calculation of the zero-field splitting for the excited triplet state of the G-center defect as the structure is linearly interpolated from the A-configuration to the B-configuration, showing a sudden increase in the magnitude of the D zz component of the zero-field-splitting tensor. By performing projections onto the local orbital states of the defect, we analyze this transition in terms of the symmetry and bonding character of the G-center defect, which sheds light on its potential application as a spin-photon interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

First-principles study of quantum defect candidates in beryllium oxide

Beryllium oxide (BeO) is a promising host for quantum defects because of its ultrawide band gap. We conducted comprehensive first-principles investigations of the native point defects in BeO using density functional theory with a hybrid functional. We found that the beryllium and oxygen vacancies are the most stable defects, whereas other native defects such as interstitials or antisites have high formation energies. We investigate the point defects as candidates for quantum defects by examining spin states and internal optical transitions. Here, the oxygen vacancy ($V$$^{+}_{O}$) emerges as a suitable spin qubit or single-photon emitter; we also find its stability can be enhanced by forming a (V O – Li Be ) 0 complex with a Li acceptor. The $O$$^{–}_{Be}$ antisite also has desirable optical and spin properties. Overall, because of its desirable properties as a host material, BeO could be an excellent host for quantum defects, with $V$$^{+}_{O}$, (V O – Li Be ) 0 , and $O$$^{–}_{Be}$ as prime candidates.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Effect of local electron-electron correlation in hydrogen-like impurities in Ge

Here, we have studied the electronic and local magnetic structure of the hydrogen interstitial impurity at the tetrahedral site in diamond-structure Ge, using an empirical tight binding + dynamical mean-field-theory approach because within the local-density approximation (LDA) Ge has no gap. We first establish that within LDA the 1s spectral density bifurcates due to entanglement with the four neighboring sp 3 antibonding orbitals, providing an unanticipated richness of behavior in determining under what conditions a local moment hyperdeep donor or Anderson impurity will result, or on the other hand, a gap state might appear. Using a supercell approach, we show that the spectrum, the occupation, and the local moment of the impurity state displays a strong dependence on the strength of the local on-site Coulomb interaction U, the H-Ge hopping amplitude, the depth of the bare 1s energy level ε H , and we address to some extent the impurity concentration dependence. In the isolated impurity, strong interaction regime a local moment emerges over most of the parameter ranges, indicating magnetic activity, and spectral density structure very near (or in) the gap suggests possible electrical activity in this regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Spin ordering and dynamics in the frustrated antiferromagnet YBaCo 4 O 7.1

The stoichiometric 114-layered material YBaCo407 exhibits long-range antiferromagnetic order below a Neel temperature of 106 K. Nonstoichiometric YBaCo4O7.1. which contains a relatively small amount (1.4%) of interstitial oxygen, has recently been shown to have drastically modified magnetic properties compared to the parent compound. The present experiments have used magnetization, ac susceptibility, and zero applied field NMR to study the spin configuration and spin dynamics in a single crystal of YBaCo4O7.1 as a function of temperature below 100 K. Evidence has been obtained for a magnetic transition at 80 K corresponding to some form of spin freeze-out. Based on previous results for the stoichiometric material, it is likely that the freezing process involves spins in the triangular layers in this frustrated antiferromagnet. At lower temperatures, dynamic effects persist and below 50 K a fraction of the spins, located primarily in the kagom.e layers, constitute what may be termed a viscous spin liquid component. For T < 10 K, a disordered or glasslike spin structure, with a large distribution of spin correlation times, emerges as the low-temperature state of the spin system.

Yuan, S.↗
DOE OSTI2014

Non-nuclear Electron Transport Channels in Hollow Molecules

Electron transport in inorganic semiconductors and metals occurs through delocalized bands formed by overlapping electron orbitals. Strong correlation of electronic wave functions with the ionic cores couples the electron and lattice motions, leading to efficient interaction and scattering that degrades coherent charge transport. By contrast, unoccupied electronic states at energies near the vacuum level with diffuse molecular orbitals may form nearly-free-electron bands with density maxima in non-nuclear interstitial voids, which are subject to weaker electron-phonon interaction. The position of such bands typically above the frontier orbitals, however, renders them unstable with respect to electronic interband relaxation and therefore unsuitable for charge transport. Through electronic-structure calculations, we engineer stable, non-nuclear, nearly-free-electron conduction channels in low-dimensional molecular materials by tailoring their electrostatic and polarization potentials. We propose quantum structures of graphane-derived Janus molecular sheets with spatially isolated conducting and insulating regions that potentially exhibit emergent electronic properties, as a paradigm for molecular-scale non-nuclear charge conductors; we also describe tuning of their electronic properties by application of external fields and calculate their electron–acoustic-phonon interaction.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2014

Ternary chalcogenides C s 2 Z n 3 S e 4 and C s 2 Z n 3 T e 4 : Potential p -type transparent conducting materials

Here we report prediction of two new ternary chalcogenides that can potentially be used as p-type transparent conductors along with experimental synthesis and initial characterization of these previously unknown compounds, Cs 2 Zn 3 Ch 4 (Ch = Se, Te). In particular, the structures are predicted based on density functional calculations and confirmed by experiments. Phase diagrams, electronic structure, optical properties, and defect properties of Cs 2 Zn 3 Se 4 and Cs 2 Zn 3 Te 4 are calculated to assess the viability of these materials as p-type TCMs. Cs 2 Zn 3 Se 4 and Cs 2 Zn 3 Te 4 , which are stable under ambient air, display large optical band gaps (calculated to be 3.61 and 2.83 eV, respectively) and have small hole effective masses (0.5-0.77 m e ) that compare favorably with other proposed p-type TCMs. Defect calculations show that undoped Cs2Zn3Se4 and Cs2Zn3Te4 are p-type materials. However, the free hole concentration may be limited by low-energy native donor defects, e.g., Zn interstitials. Lastly, non-equilibrium growth techniques should be useful for suppressing the formation of native donor defects, thereby increasing the hole concentration.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Reversible ratchet effects for vortices in conformal pinning arrays

A conformal transformation of a uniform triangular pinning array produces a structure called a conformal crystal which preserves the sixfold ordering of the original lattice but contains a gradient in the pinning density. Here we use numerical simulations to show that vortices in type-II superconductors driven with an ac drive over gradient pinning arrays produce the most pronounced ratchet effect over a wide range of parameters for a conformal array, while square gradient or random gradient arrays with equivalent pinning densities give reduced ratchet effects. In the conformal array, the larger spacing of the pinning sites in the direction transverse to the ac drive permits easy funneling of interstitial vortices for one driving direction, producing the enhanced ratchet effect. In the square array, the transverse spacing between pinning sites is uniform, giving no asymmetry in the funneling of the vortices as the driving direction switches, while in the random array, there are numerous easy-flow channels present for either direction of drive. We find multiple ratchet reversals in the conformal arrays as a function of vortex density and ac amplitude, and correlate the features with a reversal in the vortex ordering, which is greater for motion in the ratchet direction. In conclusion, the enhanced conformal pinning ratchet effect can also be realized for colloidal particles moving over a conformal array, indicating the general usefulness of conformal structures for controlling the motion of particles.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Barrier-free subsurface incorporation of 3 d metal atoms into Bi(111) films

By combining scanning tunneling microscopy with density functional theory it is shown that the Bi(111) surface provides a well-defined incorporation site in the first bilayer that traps highly coordinating atoms such as transition metals (TMs) or noble metals. All deposited atoms assume exactly the same specific sevenfold coordinated subsurface interstitial site while the surface topography remains nearly unchanged. Notably, 3 d TMs show a barrier-free incorporation. The observed surface modification by barrier-free subsorption helps to suppress aggregation in clusters. Thus, it allows a tuning of the electronic properties not only for the pure Bi(111) surface, but may also be observed for topological insulators formed by substrate-stabilized Bi bilayers.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Edge states and local electronic structure around an adsorbed impurity in a topological superconductor

Recently, topological superconducting states have attracted much interest. In this work, we consider a topological superconductor with Z 2 topological mirror order [Y.-Y. Tai et al., Phys. Rev. B 91, 041111(R) (2015)] and s ± -wave superconducting pairing symmetry, within a two-orbital model originally designed for iron-based superconductivity [Y.-Y. Tai et al., Europhys. Lett. 103, 67001 (2013)]. We predict the existence of gapless edge states. We also study the local electronic structure around an adsorbed interstitial magnetic impurity in the system, and find the existence of low-energy in-gap bound states even with a weak spin polarization on the impurity. We also discuss the relevance of our results to a recent scanning tunneling microscopy experiment on a Fe(Te,Se) compound with an adsorbed Fe impurity [J.-X. Yin et al., Nat. Phys. 11, 543 (2015)], for which our density functional calculations show the Fe impurity is spin polarized.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effect of atomic-scale defects and dopants on phosphorene electronic structure and quantum transport properties

By means of a multi-scale first-principles approach, a description of the local electronic structure of 2D and narrow phosphorene sheets with various types of modifications is presented. Firtly, a rational argument based on the geometry of the pristine and modified P network, and supported by the Wannier functions formalism is introduced to describe a hybridization model of the P atomic orbitals. Ab initio calculations show that non-isoelectronic foreign atoms form quasi-bound states at varying energy levels and create different polarization states depending on the number of valence electrons between P and the doping atom. The quantum transport properties of modified phosphorene ribbons are further described with great accuracy. The distortions on the electronic bands induced by the external species lead to strong backscattering effects on the propagating charge carriers. Depending on the energy of the charge carrier and the type of doping, the conduction may range from the diffusive to the localized regime. Interstitial defects at vacant sites lead to homogeneous transport fingerprints across different types of doping atoms. We suggest that the relatively low values of charge mobility reported in experimental measurements may have its origin in the presence of defects.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Electronic structure of the ingredient planes of the cuprate superconductor Bi 2 Sr 2 CuO 6+δ : A comparison study with Bi 2 Sr 2 CaCu 2 O 8+δ

By means of low-temperature scanning tunneling microscopy, we report on the electronic structures of the BiO and SrO planes of the Bi 2 Sr 2 CuO 6+δ (Bi-2201) superconductor prepared by argon-ion bombardment and annealing. Depending on post annealing conditions, the BiO planes exhibit either a pseudogap (PG) with sharp coherence peaks and an anomalously large gap magnitude of 49 meV or van Hove singularity (vHS) near the Fermi level, while the SrO is always characteristic of a PG-like feature. This contrasts with the Bi 2 Sr 2 CaCu 2 O 8+δ (Bi-2212) superconductor where vHS occurs solely on the SrO plane. We disclose the interstitial oxygen dopants (δ in the formulas) as a primary cause for the occurrence of vHS, which are located dominantly around the BiO and SrO planes, respectively, in Bi-2201 and Bi-2212. This is supported by the contrasting structural buckling amplitude of the BiO and SrO planes in the two superconductors. Furthermore, our findings provide solid evidence for the irrelevance of PG to the superconductivity in the two superconductors, as well as insights into why Bi-2212 can achieve a higher superconducting transition temperature than Bi-2201, and by implication, the mechanism of cuprate superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Vacancy-mediated fcc/bcc phase separation in Fe 1-x Ni x ultrathin films

The phase separation occurring in Fe-Ni thin lms near the Invar composition is studied by using high resolution spectromicroscopy techniques and density functional theory calculations. Annealed at temperatures around 300 C, Fe 0.70 Ni 0.30 lms on W(110) break into micron-sized bcc and fcc domains with compositions in agreement with the bulk Fe-Ni phase diagram. Ni is found to be the di using species in forming the chemical heterogeneity. The experimentally-determined energy barrier of 1.59 0.09 eV is identi ed as the vacancy formation energy via density functional theory calculations. Thus, the principal role of the surface in the phase separation process is attributed to vacancy creation without interstitials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Metallic surface states in elemental electrides

Recent high-pressure studies have uncovered an alternative class of materials, insulating electride phases created by compression of simple metals. These exotic insulating phases develop an unusual electronic structure: the valence electrons move away from the nuclei and condense at interstitial sites, thereby acquiring the role of atomic anions or even molecules. In this work, we show that they are also topological phases as they exhibit a wide diversity of metallic surface states (SSs) that are controlled by the bulk electronic structure. The electronic reconstruction occurs that involves charge transfer between the surfaces of opposite polarity making both of them metallic, resembling the appearance of the two-dimensional gas at the renowned SrTiO 3 /LaAlO 3 interface. Remarkably, these materials thus embody seemingly disparate physical concepts—chemical electron localization, topological control of bulk-surface conductivity, and the two-dimensional electron gas. Such metallic SSs could be probed by direct electrical resistance or by standard photoemission measurements on recovery to ambient conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Phase transformation pathways of ultrafast-laser-irradiated Ln 2 O 3 ( Ln = Er – Lu )

Ultrafast laser irradiation causes intense electronic excitations in materials, leading to transient high temperatures and pressures. Here, we show that ultrafast laser irradiation drives an irreversible cubic-to-monoclinic phase transformation in Ln 2 O 3 ( Ln = Er – Lu ) , and explore the mechanism by which the phase transformation occurs. A combination of grazing incidence x-ray diffraction and transmission electron microscopy are used to determine the magnitude and depth-dependence of the phase transformation, respectively. Although all compositions undergo the same transformation, their transformation mechanisms differ. The transformation is pressure-driven for Ln = Tm – Lu , consistent with the material's phase behavior under equilibrium conditions. However, the transformation is thermally driven for Ln = Er , revealing that the nonequilibrium conditions of ultrafast laser irradiation can lead to novel transformation pathways. Ab initio molecular-dynamics simulations are used to examine the atomic-scale effects of electronic excitation, showing the production of oxygen Frenkel pairs and the migration of interstitial oxygen to tetrahedrally coordinated constitutional vacancy sites, the first step in a defect-driven phase transformation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Predicting the ground-state structure of sodium boride

Binary borides has been a subject of extensive research. However, the exact compositions and crystal structures of sodium borides remained controversial. Furthermore, using the ab initio variable-composition evolutionary algorithm, a new stable Na 2 B 30 with I2 1 2 1 2 1 symmetry (I2 1 2 1 2 1 –Na 2 B 30 ) is found, which is –7.38 meV / atom lower in energy than the Imma–Na 2 B 30 structure reported by experimentalists. Interestingly, the Imma–Na 2 B 30 structure is predicted to be a topological nodal line semimetal, which may result in superior electronic transport. In contrast, I2 1 2 1 2 1 –Na 2 B 30 is an ultrahard semiconductor with an unprecedented open-framework structure, whose interstitial helical boron sublattice enhances its hardness and energetic stability.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Spin-orbit coupling effects on predicting defect properties with hybrid functionals: A case study in CdTe

Defect formation energies and transition levels are critical in determining doping behavior and recombination in semiconductor applications. Hybrid functionals are often used to overcome the band gap and delocalization errors of standard density-functional theory, and it is tempting to presume that the defect properties are correctly predicted once the hybrid functional mixing parameter reproduces the experimental band gap. However, pronounced spin-orbit coupling (SOC) effects can have an additional important role, which is clearly shown in this work by analyzing SOC effects originating from the Te-p orbitals in CdTe. In this work, we therefore use a hybrid functional that reproduces the experimental band gap when SOC is included, requiring a larger mixing parameter a=0.33 compared to the conventional choice of a=0.25. This hybrid functional was then used to predict defect properties, e.g., formation energy, transition level, and defect equilibrium. For defect states that do not directly involve the Te-p orbitals, such as the Cd interstitial (Cdi), we find that the effect of SOC on the defect levels can be captured by simply considering the SOC-induced band-edge shift. This is not the case for the A center (ClTe-VCd defect pair), where the localized acceptor state formed by Te-p orbitals is more directly affected by the SOC. For this defect, a mixing parameter as large as a=0.40 is required to reproduce the experimental acceptor level. Regarding the implications for photovoltaics, we suggest that the Cdi, which is the dominant compensating donor, could play an important role as a recombination center. While Cdi is usually thought of as a benign shallow donor, our predicted defect levels in the fully band-gap-corrected calculations are deep enough to raise a concern, and we propose a recombination mechanism for electron capture by Cdi.

36 MATERIALS SCIENCE↗