In this paper, the structural, electronic, optical and thermoelectric properties of the inorganic
Ge-based halide perovskites CsGeX 3 (X= F, Cl; Br) have been investigated using density …

We report mechanical, optical and thermoelectric properties of recently fabricated Janus
BiTeCl monolayer using density functional and semi-classical Boltzmann transport theory …

Origami engineering stands out as one of the prominent approaches for fine tuning the
multiphysical properties of energy materials. Employing first-principle calculations at the …

In this paper, the first‐principles calculations based on the Density Functional Theory (DFT)
have been used to study the effect of strain on the structural, electronic, optical and …

Bilayer materials made of 2D monolayers are emerging as new systems creating diverse
opportunities for basic research and applications in optoelectronics, thermoelectrics, and …

Abstract 2D materials, such as graphene, transition metal dichalcogenides, and black
phosphorus (ie, phosphorene), have attracted wide interest as efficient thermoelectric …

Janus monolayers as novel 2D materials have attracted considerable attention owing to
their excellent properties. In this present study, first-principles calculations are used to study …

This study presents a novel type-II As 2 C 3/MoSi 2 N 4 van der Waals heterojunction with
high carrier mobility. The heterojunction's excellent stability was verified using a combination …

In this work, first-principles calculations were employed to investigate the biaxial strain
effects on the electronic structure and optical properties of As 2 C 3 and AsMC 3 (M: Sb, Bi) …

The electronic structure, optical and thermoelectric properties of Janus T-phase SiSeS
monolayer under biaxial strain have been analyzed using the first-principles calculations …