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September 2004 - June 2015
Publications
Publications (423)
The Bi2Se3–In2Se3 layered system has garnered significant attention and extensive research due to its versatile properties, yet its structural properties and phase stability remain elusive. Here, using first-principles calculations with van der Waals interactions, we systematically study the phase stability and transition behavior of (BixIn1−x)2Se3...
Adding a few atomic percent of Bi to III--V semiconductors leads to significant changes in their electronic structure and optical properties. Bismuth substitution on the pnictogen site leads to a large increase in spin-orbit splitting $\Delta_{\rm SO}$ at the top of the valence band ($\Gamma_{8v}-\Gamma_{7v}$) and a large reduction in the band gap,...
In the hexagonal, corundum-like structure, α-Ga2O3 has a bandgap of ∼ 5.1 eV, which, combined with its relatively small electron effective mass, high Baliga's figure of merit, and high breakdown field, makes it a promising candidate for power electronics. Ga2O3 is easy to dope n-type, but impossible to dope p-type, impeding the realization of some...
The ultrathin structure and efficient spin dynamics of two-dimensional (2D) antiferromagnetic (AFM) materials hold unprecedented opportunities for ultrafast memory devices, artificial intelligence circuits, and novel computing technology. For example, chromium thiophosphate (CrPS4) is one of the most promising 2D A-type AFM materials due to its rob...
Two-dimensional (2D) Janus structures offer a unique range of properties as a result of their symmetry breaking, resulting from the distinct chemical composition on each side of the monolayers. Here, we report a theoretical investigation of 2D Janus Q′A′AQ P3m1 monochalcogenides from group IV (A and A′ = Ge and Sn; Q, Q′ = S and Se) and 2D non-Janu...
We undertook a comprehensive investigation of the electronic structure of FeSe, known as a Hund metal, and found that it is not uniquely defined. Through accounting for all two-particle irreducible diagrams constructed from electron Green’s function G and screened Coulomb interaction W in a self-consistent manner, a Mott-insulator phase of 2D-FeSe...
Ultra-wide bandgap semiconductors, with bandgaps greater than 3.5 eV, have immense potential in power-switching electronic applications and ultraviolet light emitters. But the development of these materials faces a number of challenges, many of which relate to controlling electrical conductivity. In this work, we review the major obstacles for a se...
Like in any other semiconductor, point defects in transition-metal dichalcogenides (TMDs) are expected to strongly impact their electronic and optical properties. However, identifying defects in these layered two-dimensional materials has been quite challenging with controversial conclusions despite the extensive literature in the past decade. Usin...
There is great interest in developing new materials with Rashba split bands near the Fermi level for spintronics. Using first-principles calculations, we predict BiAs as a semiconductor with large Rashba splitting in bulk and monolayer forms. Bulk BiAs has a layered crystal structure with two atoms in a rhombohedral primitive cell, derived from the...
Transparent conducting oxides with p-type conductivity hold immense potential for various electronic applications. The role of native point defects in delafossite CuMO 2 (M = Al, Ga, In) as the source of p-type conductivity has been widely acknowledged. However, understanding the primary defects governing the electrical properties and devising stra...
Like in any other semiconductor, point defects in transition-metal dichalcogenides (TMDs) are expected to strongly impact their electronic and optical properties. However, identifying defects in these layered two-dimensional materials has been quite challenging with controversial conclusions despite the extensive literature in the past decade. Usin...
We present a systematic study of the electronic properties of dangling bonds (DBs) in a variety of semiconductors and examine the relationship between DBs and the charge neutrality level (CNL) in the context of band alignments of semiconductors. We use first-principles calculations based on density functional theory to assess the energetics of DBs...
Chalcogen vacancies in the semiconducting monolayer transition-metal dichalcogenides (TMDs) have frequently been invoked to explain a wide range of phenomena, including both unintentional p-type and n-type conductivity, as well as sub-band gap defect levels measured via tunneling or optical spectroscopy. These conflicting interpretations of the dee...
A major shortcoming of ultrawide-bandgap semiconductors is unipolar doping, in which either n-type or p-type conductivity is typically possible, but not both within the same material. For ultrawide-bandgap oxides, the issue is usually the p-type conductivity, which is inhibited by a strong tendency to form self-trapped holes (small polarons) in the...
Rare-earth monopnictide (RE-V) semimetal crystals subjected to hydrostatic pressure have shown interesting trends in magnetoresistance, magnetic ordering, and superconductivity, with theory predicting pressure-induced band inversion. Yet, thus far, there have been no direct experimental reports of interchanged band order in RE-Vs due to strain. Thi...
Thin films of rare-earth monopnictide (RE-V) semimetals are expected to turn into semiconductors due to quantum confinement effects (QCE), lifting the overlap between electron pockets at Brillouin zone edges (X) and hole pockets at the zone center (Γ). Instead, using LaSb as an example, we find the emergence of the quantum spin Hall (QSH) insulator...
Two-dimensional materials with Rashba split bands near the Fermi level are key to developing upcoming next-generation spintronics. They enable generating, detecting, and manipulating spin currents without an external magnetic field. Here, we propose BiAs as a novel layered semiconductor with large Rashba splitting in bulk and monolayer forms. Using...
The alkaline earth stannates are touted for their wide band gaps and the highest room-temperature electron mobilities among all of the perovskite oxides. CaSnO3 has the highest measured band gap in this family and is thus a particularly promising ultrawide band gap semiconductor. However, discouraging results from previous theoretical studies and f...
Two-dimensional (2D) semiconductor materials offer a platform for unconventional applications such as valleytronics, flexible nanoelectronics, and hosts of quantum emitters. Many of these materials and their electronic properties remain to be explored. Using ab initio simulations based on the density functional theory, we investigate group-IV monoc...
The oxides of platinum group metals are promising for future electronics and spintronics due to the delicate interplay of spin-orbit coupling and electron correlation energies. However, their synthesis as thin films remains challenging due to their low vapour pressures and low oxidation potentials. Here we show how epitaxial strain can be used as a...
We numerically study strong coupling between terahertz excitations in a hybrid material consisting of a three-dimensional (3D) topological insulator (TI) and a quasi-two-dimensional (2D) van der Waals antiferromagnet. We find that the interaction between a surface Dirac plasmon polariton in the 3D TI and a magnon polariton in the 2D antiferromagnet...
TiO2 is a wide band-gap semiconductor that has been intensively investigated for photocatalysis and water-spiting. However, weak light absorption in the visible region of the spectrum poses stringent limitation to its practical application. Doping of TiO2 with N or transition-metal impurities has been explored to shift the onset of optical absorpti...
TiO2 is a wide band-gap semiconductor that has been intensively investigated for photocatalysis and water-spiting. However, weak light absorption in the visible region of the spectrum poses stringent limitation to its practical application. Doping of TiO2 with N or transition-metal impurities has been explored to shift the onset of optical absorpti...
Thin films of rare-earth monopnictide semimetals are expected to turn into semiconductors due to quantum confinement effect, which lifts the overlap between electron pockets at Brillouin zone edges and hole pockets at the zone center. Instead, taking non-magnetic LaSb as an example, we find the emergence of a quantum spin Hall insulator phase in La...
Bismuth films hold promise for potential applications in spintronic devices and topological one-dimensional edge transport. Yet synthesizing high-quality, wafer-scale ultrathin bismuth films on non-metallic substrates remains challenging. Here, we demonstrate the growth of large-area (111) bismuth films with a single epitaxial domain orientation sy...
Low p-type doping is a limiting factor to increase CdTe thin-film solar-cell efficiency toward the theoretical Shockley-Queisser limit of 33%. Previous calculations predict relatively high ionization energies for group-V acceptors (P, As, and Sb), and they are plagued by self-compensation, forming AX centers, severely limiting hole concentration. H...
In its lowest-energy three-dimensional (3D) hexagonal crystal structure (γ phase), In2Se3 has a direct band gap of ∼1.8 eV and displays high absorption coefficient, making it a promising semiconductor material for optoelectronics. Incorporation of Te allows for tuning the band gap, adding flexibility to device design and extending the application r...
Motivated by observations of extreme magnetoresistance (XMR) in bulk crystals of rare-earth monopnictide (RE-V) compounds and emerging applications in novel spintronic and plasmonic devices based on thin-film semimetals, we have investigated the electronic band structure and transport behavior of epitaxial GdSb thin films grown on III-V semiconduct...
Van der Waals antiferromagnetic and topological insulator materials provide powerful platforms for modern optical, electronic, and spintronic devices applications. The interaction between an antiferromagnet (AFM) and a topological insulator (TI), if sufficiently strong, could offer emergent hybrid material properties that enable new functionality e...
Rare-earth monopnictide (RE-V) semimetal crystals subject to hydrostatic pressure have shown interesting trends in magnetoresistance, magnetic ordering, and superconductivity, with theory predicting pressure-induced band inversion. Yet, thus far, there have been no direct experimental reports of interchanged band order in RE-Vs due to strain. This...
Density functional theory (DFT) within the local or semilocal density approximations, i.e., the local density approximation (LDA) or generalized gradient approximation (GGA), has become a workhorse in the electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet remaining highly inaccurat...
Germanium-based oxides such as rutile GeO2 are garnering attention owing to their wide band gaps and the prospects of ambipolar doping for application in high-power devices. Here, we present the use of germanium tetraisopropoxide (GTIP), a metal-organic chemical precursor, as a source of germanium for the demonstration of hybrid molecular beam epit...
Terahertz (THz) technologies have been of interest for many years due to the variety of applications including gas sensing, nonionizing imaging of biological systems, security and defense, and so forth. To date, scientists have used different classes of materials to perform different THz functions. However, to assemble an on-chip THz integrated sys...
Three-dimensional topological semimetals host a range of interesting quantum phenomena related to band crossing and band touching that give rise to Dirac or Weyl fermions, and could be engineered into novel technological applications. Harvesting the full potential of these materials in applications will depend on our ability to position the Fermi l...
Motivated by observations of extreme magnetoresistance (XMR) in bulk crystals of rare-earth monopnictide (RE-V) compounds and emerging applications in novel spintronic and plasmonic devices based on thin-film semimetals, we have investigated the electronic band structure and transport behavior of epitaxial GdSb thin films grown on III-V semiconduct...
Semiconductors with a wide band gap (>3.0 eV), high dielectric constant (>10), good thermal dissipation, and capable of n- and p-type doping are highly desirable for high-energy power electronic devices. Recent studies indicate that ZnGa2O4 may be suitable for these applications, standing out as an alternative to Ga2O3. The simple face-centered-cub...
The primary mechanism of optical memoristive devices relies on the phase transitions between amorphous‐crystalline states. The slow or energy hungry amorphous‐crystalline transitions in optical phase‐change materials are detrimental to the devices’ scalability and performance. Leveraging the integrated photonic platform, we demonstrate a single nan...
We theoretically probe the emergence of strong coupling in a system consisting of a topological insulator (TI) and a III-V heterostructure using a numerical approach based on the scattering matrix formalism. Specifically, we investigate the interactions between terahertz excitations in a structure composed of Bi2Se3 and GaAs materials. We find that...
Using first-principles electronic structure calculations, we show that ferromagnetic Heusler compounds Co$_2$MnX (X= Si, Ge, Sn) present non-trivial topological characteristics and belong to the category of Weyl semimetals. These materials exhibit two topologically interesting band crossings near the Fermi level. These band crossings have complex 3...
Semiconductors with wide band gap (3.0 eV), high dielectric constant (> 10), good thermal dissipation, and capable of $n$- and $p$-type doping are highly desirable for high-energy power electronic devices. Recent studies indicate that $\rm ZnGa_2O_4$ may be suitable for these applications, standing out as an alternative to $\rm Ga_2O_3$. The simple...
Van der Waals (vdW) materials have emerged as a material class of significant interest for discovering new physics and for next-generation devices. To date, most research has been conducted on small exfoliated flakes or on thin films grown on inert substrates. However, in order to integrate these materials with existing semiconductor-based devices,...
We probe theoretically the emergence of strong coupling in a system consisting of a topological insulator (TI) and a III-V heterostructure using a numerical approach based on the scattering matrix formalism. Specifically, we investigate the interactions between terahertz excitations in a structure composed of Bi$_{2}$Se$_{3}$ and GaAs materials. We...
3-D topological insulators (TI) with large spin Hall conductivity have emerged as potential candidates for spintronic applications. Here, we report spin to charge conversion in bilayers of amorphous ferromagnet (FM) Fe_{78}Ga_{13}B_{9} (FeGaB) and 3-D TI Bi_{85}Sb_{15} (BiSb) activated by two complementary techniques: spin pumping and ultrafast spi...
Topological materials often exhibit remarkably linear nonsaturating magnetoresistance (LMR), which is both of scientific and technological importance. However, the role of topologically nontrivial states in the emergence of such a behavior has eluded clear demonstration in experiments. Here, by reducing the coupling between the topological surface...
Using first-principles techniques based on hybrid density functional calculations, we study the stability, energetics, and electronic structure of the (001) surface of the Mott insulator GdTiO3 (GTO), which has an orthorhombic perovskite structure. Interestingly, we find the bare unreconstructed (but relaxed) polar surface terminated by a TiO2 plan...
Using first-principles electronic structure calculations, we show that ferromagnetic Heusler compounds Co$_2$MnX (X= Si, Ge, Sn) present non-trivial topological characteristics and belong to the category of Weyl semimetals. These materials exhibit two topologically interesting band crossings near the Fermi level. These band crossings have complex 3...
Group-V acceptor ionization energies and compensation centers in CdTe revisited: Spin-orbit coupling is crucial to describe the band structure of CdTe and the properties of group-V acceptors in CdTe; explains the difference between present work and previous calc. P, As, and Sb are shallow acceptors in CdTe, with the ionization energies ~100 meV, in...
The electronic structure and related properties of perovskites ABO3 are strongly affected by even small modifications in their crystalline structure. In the case of BiFeO3, variations in the octahedral rotations and ionic displacements lead to significant changes in the band gap. This effect can possibly explain the wide range of values (2.5–3.1 eV...
Controlling electronic properties via band structure engineering is at the heart of modern semiconductor devices.
Here, we extend this concept to semimetals where, using LuSb as a model system, we show that quantum confinement lifts carrier compensation and differentially affects the mobility of the electron and hole-like carriers resulting in a st...
P-type doping in oxides is usually difficult due to their low valence-band energy. In order to make them p type, the electronic structure of the oxides should be fundamentally changed; that is, the occupied valence band should be raised significantly. Here, using first-principles calculations, we propose that by adding a small amount of Bi2O3 into...
Electronic correlations are crucial to the low-energy physics of metallic systems with localized d and f states; however, their effect on band insulators and semiconductors is typically negligible. Here, we measure the electronic structure of the half-Heusler compound FeVSb, a band insulator with a filled shell configuration of 18 valence electrons...
Prediction of topological surface states (TSS) in half-Heusler compounds raises exciting possibilities to realize exotic electronic states and novel devices by exploiting their multifunctional nature. However, an important prerequisite is identification of macroscopic physical observables of the TSS, which has been difficult in these semi-metallic...
Methylammonium lead iodide (MAPbI3) is an important light-harvesting semiconducting material for solar-cell devices. We investigate the effect of long thermal annealing in an inert atmosphere of compacted MAPbI3 perovskite powders. The microstructure morphology of the MAPbI3 annealed samples reveals a well-defined grain boundary morphology. The voi...
Recent advances in organic surface sensitization of metal oxide nanomaterials focused on two-step approaches with the first step providing a convenient functionalized chemical "hook", such as an alkyne functionality connected to a carboxylic group in prop-2-ynoic acid. The second step then took advantage of copper-catalyzed click chemistry to deliv...
Recent years have witnessed tremendous success in the discovery of topological states of matter. Particularly, sophisticated theoretical methods in time-reversal-invariant topological phases have been developed, leading to the comprehensive search of crystal database and the prediction of thousands of topological materials. In contrast, the discove...
As a prototypical Mott insulator with ferromagnetic ordering, YTiO3 (YTO) is of great interest in the study of strong electron correlation effects and orbital ordering. Here we report the first molecular beam epitaxy (MBE) growth of YTO films, combined with theoretical and experimental characterizations of the electronic structure and charge transp...
A comprehensive study on the correlations of structural, magnetic, and electronic properties of a new disordered Nd 2 CoFeO 6 double perovskite has been conducted. The lack of strong divergence of the magnetic susceptibility suggests competition between magnetic interactions at the magnetic phase transition T N = 246 K, which is confirmed by the ab...
