There are a large number of metal chalcogenides crystallized in the wurtzite or zinc blende-
derived structures, in which all of the anions or cations are fourfold-surrounded by their …

High-throughput (HTP) material design is an emerging field and has been proved to be
powerful in the prediction of novel functional materials. In this work, an HTP effort has been …

Metal-halide perovskites are rapidly emerging crystalline materials that are reasonably
preferred as leading aspirant for applications in optoelectronic and thermoelectric devices …

As promising candidate for mid-and far-infrared (MFIR) nonlinear optical (NLO) materials,
diamond-like (DL) chalcogenides have been extensively studied because of their …

The structural, electronic and optical properties of AuBX 2 (X= S, Se, Te) and AuMTe 2 (M=
Al, Ga, In) crystals with a chalcopyrite structure were investigated using first principles …

In this study, the detailed structural, electronic, mechanical, and thermoelectric properties of
ZnIn 2 Se 4 defect chalcopyrite semiconductor are carried out using density functional theory …

The generalized gradient approximation (GGA) within the framework of density functional
theory (DFT) has been used to investigate the phase transition, electronic, elastic and optical …

In this work, we have investigated the detailed structural, electronic, elastic, mechanical and
thermoelectric properties of pure (CdInSe 2) and defect (CdIn 2 Se 4) chalcopyrite-type …

An effective route towards commercializing thermoelectric devices is to explore materials
with high conversion efficiency. This study investigates the thermoelectric properties of ZnIn …

In this paper, we present the first principle investigations for structural and optoelectronic
properties of pure, n‐type, p‐type, and co‐doped MgSiP2 chalcopyrite compounds. To …