Structural, optoelectronic and electronic characteristics of the semiconductor chalcopyrite
XYZ2 (X= Zn, Cd; Y= Si, Sn; Z= P) are predicted using first-principleS calculations. The (PBE …

Controlling site disorder in ternary and multinary compounds enables tuning optical and
electronic properties at fixed lattice constants and stoichiometries, moving beyond many of …

Nitride materials feature strong chemical bonding character that leads to unique crystal
structures, but many ternary nitride chemical spaces remain experimentally unexplored. The …

The development of low-cost, high-performance anode materials for Li-ion batteries (LIBs) is
imperative to meet the ever-increasing demands for advanced power sources. Here we …

Cation-disordered ZnGeN2 shows promise for application as a blue-green emitter in light-
emitting devices, but more foundational work is necessary to understand structure–property …

The discovery of new materials by coupling high-throughput synthesis with computational
screening is being increasingly adopted. However, thus far, phosphides have been largely …

Abstract Chalcopyrite II-IV-V2 semiconductors are promising materials in nonlinear optical,
optoelectronic, and photovoltaic applications. In this work, pressure-tailored optical …

A series of Ca-based novel chalcopyrite compounds have been studied by means of the full-
potential linearized augmented plane wave method. In this work, we have used one of the …

Photovoltaic devices based on Cu (In, Ga) Se2 (CIGS) typically employ polycrystalline thin
films as the absorber layer. This is because, to date, the highest conversion efficiencies have …

Researchers have shown ample concern in the investigation of new potential materials
which resembles with required band gap range for photovoltaic applications and hence …