A narrow band gap restricts photocatalytic applications of Ag2O nanoparticles, but
appropriate doping can favorably modify this aspect. Given this, density functional theory …

The past decade has seen a dramatic surge in the power conversion efficiency (PCE) of next‐
generation solution‐processed thin‐film solar cells rapidly closing the gap in PCE of …

We calculate the electronic and optical properties of InAs/InAs 0.625 Sb 0.375 superlattices
(SLs) within relativistic density functional theory. To have a good description of the electronic …

The high throughput thermoelectric devices are considered promising futuristic energy
source to control global warming and realize the dream of green energy and sustainable …

We report on the performance of density functional theory (DFT) with the Tran–Blaha
modified Becke–Johnson exchange potential and the random phase approximation …

Compositional variations in GaAs based ternary alloys have exhibited wide range
alterations in electronic properties. In the present paper, first-principles study of GaAs x Sb 1 …

In this study, the structural, electronic, elastic and optical properties of GaAs, GaN and their
ternary alloys G a A s 1− x N x (x= 0.25, 0.50, 0.75) are investigated within density functional …

We perform a first principle study on the electronic, structural, and optical properties of Sr 2
RuO 4 by various functionals: LSDA, GGA, GGA-mBJ, PBE-D3, optB88-vdW, vdW-DF2 and …

During the last century, III–V semiconductors have attracted considerable attention due to
their potential applications in the electronic and optoelectronic devices. Among all III–V …

Applying hydrostatic and biaxial lattice expansion, the optical properties of InAs, InSb and
their ternary alloys InAs x Sb 1− x have been investigated using density functional theory by …