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As a compound in between the tantalum oxide and nitride, the tantalum oxynitride TaON is expected to combine their advantages and act as an efficient visible-light-driven photocatalyst. In this letter, using hybrid functional calculations…
BiVO$_4$ is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization,…
The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural…
Topological physics and strong electron-electron correlations in quantum materials are typically studied independently. However, there have been rapid recent developments in quantum materials in which topological phase transitions emerge…
The 3D ternary Li_4Ti_5O_12, the Li+-based battery anode, presents the unusual lattice symmetry (a triclinic crystal), band structure, charge density, and density of states, under the first-principles calculations. It belongs to a large…
We present a comparative study of our valence band photoemission results on Nb2Pd1.2Se5 and Nb2Pd0.95S5 superconductors which is supported by our DFT based electronic structure calculations. We observe that the VB spectra of both the…
We perform hybrid density functional calculation to study the energetics, electronic properties, optical transitions, and migration barriers of native defects in CaWO$_4$. Oxygen and calcium vacancies are most likely to form in the absence…
We report the fabrication of a van der Waals tunneling device hosting a defect-bound quantum dot coupled to NbSe$_2$. We find that upon application of magnetic field, the device exhibits a zero-bias conductance peak. The peak, which splits…
Combining high resolution scanning tunneling microscopy and first principle calculations, we identified the major native defects, in particular the Se vacancies and Se interstitial defects that are responsible for the bulk conduction and…
We report suppression of superconductivity in Bi4O4S3 compound by Se doping at S site. Bulk polycrystalline samples are synthesized by solid state reaction route. The Rietveld refined of XRD data of all the studied samples show that the…
Bi2O2Se belongs to a group of quasi-2D semiconductors that can replace silicon in future high-speed/low-power electronics. However, the correlation between crystal/band structure and other physical properties still eludes understanding:…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
Charge density wave (CDW) systems are proposed to exhibit application potential for electronic and optoelectronic devices. Therefore, identifying new materials that exhibit a CDW state at room temperature is crucial for the development of…
Modern semiconductor materials are increasingly used in multidisciplinary systems demonstrating cross-interactions between mechanical strains and electronic potentials, which gives rise to ubiquitous applications in high sensitivity,…
We report on the demonstration and investigation of Ta2O5 as high-\k{appa} dielectric for InAlN/GaN-MOS HEMT-on-Si. Ta2O5 of thickness 24 nm and dielectric constant ~ 30 was sputter deposited on InAlN/GaN HEMT and was investigated for…
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…
We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
Although $\beta$-TeO$_2$ is a promising $p$-type transparent conducting oxide (TCO) due to the large optical gap ($\sim$ 3.7 eV) and a light effective hole mass, its hole dopability still remains unexplored. In this work, electronic…
InSe is a van der Waals semiconductor in which mechanical flexibility, high electronic mobility, and non-trivial electronic structures converge, making it an attractive platform for both intriguing fundamental studies and promising device…