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Tailoring the electronic and optical properties of nitride-based alloys for optoelectronic applications in the ultraviolet and red spectral range has attracted significant attention in recent years. Adding boron nitride (BN) to indium…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
It is a well-established fact that the physical properties of compounds follow their crystal symmetries. This has especially pronounced implications on emergent collective quantum states in materials. Specifically, the effect of crystal…
The checkerboard lattice has been proposed to host topological flat bands as a result of destructive interference among its various electronic hopping terms. However, it has proven challenging to realize experimentally due to the difficulty…
We explore a material design strategy to optimize the thermoelectric power factor. The approach is based on screening the band structure changes upon a controlled volume change. The methodology is applied to the binary silicides and…
Disorder-induced ordering and unprecedentedly high radiation tolerance in $\gamma$-phase of gallium oxide is a recent spectacular discovery at the intersection of the fundamental physics and electronic applications. Importantly, by far,…
The wurtzite III-Nitrides family of semiconductors, which include the compounds GaN, InN, and AlN, along with their derivative ternary alloys, is highly priced for its wide range of bandgaps, lattice constant tunability, high breakdown…
Here we demonstrate a new monoclinic iron oxide phase ({\mu}-Fe$_{2}$O$_{3}$), epitaxially stabilized by growth on (010) {\beta}-Ga$_{2}$O$_{3}$. Density functional theory (DFT) calculations find that the lattice parameters of freestanding…
Atomic-scale ferroelectric thin films hold great promise for high-density, low-power applications but face stability and voltage scaling challenges at extreme thinness. Here, we demonstrate ferroelectricity in single-crystalline…
Mono- and bi-alkali antimonides, X$_2$YSb (X and Y from Group I), are promising for next-generation electron emitters due to their capability of producing high-quality electron beams. However, these materials are not yet well understood, in…
An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}:…
We explore an alternative way to fabricate (In,Ga)N/GaN short-period superlattices on GaN(0001) by plasma-assisted molecular beam epitaxy. We exploit the existence of an In adsorbate structure manifesting itself by a…
Strained coherent heteroepitaxy of III-V semiconductor films such as In$_x$Ga$_{1-x}$As/GaAs has potential for electronic and optoelectronic applications such as high density logic, quantum computing architectures, laser diodes, and other…
We have used an eight band model to investigate the electronic structures and to calculate the optical matrix elements of InAs-GaSb broken gap semiconductor heterostructures. The unusual hybridization of the conduction band states in InAs…
The interplay of topology and superconductivity has become a subject of intense research in condensed matter physics for the pursuit of topologically non-trivial forms of superconducting pairing. An intrinsically normal-conducting material…
We systematically investigate the electronic structures of pristine monolayer WSe$_2$ and WSe$_2$ superlattices with periodic nitrogen substitution. Unlike random doping, which often introduces in-gap impurity states, periodic nitrogen…
We report density-functional-theory calculations of the electronic band structures and optical absorption spectra of two-dimensional crystals of Ga$_2$X$_2$ (X=S, Se, and Te). Our calculations show that all three two-dimensional materials…
In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…
We perform first-principles calculations to explore electronic, thermodynamic, and dielectric properties of two-dimensional (2D) layered, alkaline-earth hydroxides Ca(OH)2 and Mg(OH)2. We calculate the lattice parameters, exfoliation…
The semiconducting oxide $\beta$-Gallium Oxide ($\beta$-Ga$_{2}$O$_{3}$) possesses a monoclinic unit cell whose low symmetry generally leads to anisotropic physical properties. For example, its electrical conductivity is generally described…