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Owing to their high energy-conversion efficiency and inexpensive fabrication routes, solar cells based on metal-organic halide perovskites have rapidly gained prominence as a disruptive technology. An attractive feature of perovskite…
Recent research in ultrawide-bandgap (UWBG) semiconductors has focused on traditional materials such as Ga2O3, AlGaN, AlN, cubic BN, and diamond; however some materials exhibiting single perovskite structure have been known to yield…
In the rapidly progressing field of organometal halide perovskites, the dimensional reduction could open up new opportunities for device applications. Herein, taking the recently synthesized trimethylsulfonium lead triiodide…
Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…
The electronic orbital characteristics at the band edges plays an important role in determining the electrical, optical and defect properties of perovskite photovoltaic materials. It is highly desirable to establish the relationship between…
In recent years, organic-inorganic hybrid perovskites have attracted wide attention due to their excellent optoelectronic properties in the application of optoelectronic devices. In the manufacturing process of perovskite solar cells,…
Two-dimensional (2D) halide perovskites (HPs) are promising materials for various optoelectronic applications, yet a comprehensive understanding of their dynamics is still elusive. Here, we offer insight into the dynamics of prototypical 2D…
This study presents a comprehensive first-principles investigation of the optoelectronic and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Structural optimization was performed…
We propose a tunable electronic band gap and zero-energy modes in periodic heterosubstrate-induced graphene superlattices. Interestingly, there is an approximate linear relation between the band gap and the proportion of inhomogeneous…
We investigate the structural, mechanical, and thermoelectric properties of lead-free double halide perovskites Cs2TeX6 (X = Cl, Br, I) using first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 band gap is…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
In recent years, halide perovskite-based solar cells have received intensive attention, and demonstrated power conversion efficiency as high as 25.8%. With regard to the toxicity of Pb and the instability of organic elements, all inorganic…
Electronic correlations were long suggested not only to be responsible for the complexity of many novel materials, but also to form essential prerequisites for their intriguing properties. Electronic behavior of iron-based superconductors…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
We present a theoretical study of the electronic structures of freestanding nanowires made from gallium phosphide (GaP)--a III-V semiconductor with an indirect bulk bandgap. We consider [001]-oriented GaP nanowires with square and…
In a search for Lead-free materials that could be used as alternatives to the hybrid perovskites,(MA)PbX3, in photovoltaic applications, we have discovered a hybrid double perovskite, (MA)2KBiCl6, which shows striking similarities to the…
Transition metal perovskite chalcogenides (TMPC) are a new class of semiconductor materials with broad tunability of physical properties due to their chemical and structural flexibility. Theoretical calculations show that band gaps of TMPCs…
Dielectric breakdown of physical vacuum (Schwinger effect) is the textbook demonstration of compatibility of Relativity and Quantum theory. Although observing this effect is still practically unachievable, its analogue generalizations have…