Inorganic lead-free double halide perovskites have emerged as promising materials in
photovoltaic and renewable energy applications. This study investigates the optoelectronic …

Ab initio DFT calculations have been performed to investigate a complete set of structural,
electronic, elastic, piezoelectric, thermodynamic and thermoelectric properties of lead-free …

Complex study of the electronic structure of the Ag 2 HgSnSe 4 compound employing both
experimental and theoretical methods was carried out in the present work. In particular, X …

The electronic structure and optical properties of BaSn x Ti 1− x O 3 (BSnT, 0≤ x≤ 0.375)
perovskite crystals have been investigated using the newly developed PBEsol and …

A numerical full-potential linearized augmented plane method within density functional
theory is performed to study the electronic structure include, energy band gap, total and …

Based on density functional theory, the structural and elastic properties of InSb 1-x Bi x
alloys have been studied using first principle calculations. The generalized gradient …

The electronic structure, optical properties and crystal structure of the dilute bismide InSb 1−
x Bi x alloys with (0≤ x≤ 0.125) have been studied using the DFT FP− LAPW method within …

First-principles density functional calculations have been performed to study the
electromechanical properties, ie, elastic, dielectric, piezoelectric, and coupling factors, as …

The rapid demand of photodetector is increasing day by day due to its versatility of
applications that affect our lives. However, it is still very challenging to produce low-cost high …

This work reports the theoretical investigation of the effect of incorporation of dilute Bismuth
(Bi) on the optical and electronic properties of zinc blende (ZB) phase Indium Phosphide …