In this paper, the crystal structures, thermodynamic stability, electronic densities of states,
band structures, and optical properties of the nontoxic Pb‐free vacancy ordered double …

First-principles calculations are used to study the optoelectronic and thermoelectric
properties of Cs 2 BiAgY 6-x I x (where Y= Br or Cl, and x= 0.0, x= 0.15 or x= 0.3) materials …

Thermodynamic stability, electronic structures, and optical properties of the pure and
pressed BaTiO 3 doped with different concentrations of oxygen group elements (Se, Te, and …

Structural, electronic, and optical properties of undoped and chalcogens doped ATiO 3
(A​=​ Ca, Ba, and Sr) materials are studied using Density Functional Theory and Local …

A single-junction solar cell with a direct and ideal photovoltaic forbidden bandgap value
which maximizes the photon absorbed is needed for the diversity of solar energy …

The structural, electronic, optical, and photocatalytic properties of pure and Ti-doped on the
B-site of Cs 2 BI 6 (B= Hf and Zr) are explored using the first principal calculation based on …

Inorganic perovskites have emerged as promising candidates in solar technology due to
their distinctive optical, electronic, and structural characteristics. This computational study …

The present study investigates the effects, of V and/or N-doped CaZrO3 on the electronic
and optical properties using spin-polarized density functional theory calculations. It was …

To explore the scope of the application and provide theoretical guidance of Zn 2 VN 3
ternary nitride, the first principles calculation based on density functional theory (DFT) was …

The lead-free Ca and Zr doped BaTiO 3 is the focus of different research groups owing to its
greater piezoelectricity and superior dielectric properties. To dig out the reason of these …