Highly efficient and stable lead-free cesium copper halide perovskites for optoelectronic applications: A DFT based study.

Recently synthesized industrially significant perovskites ( are subjected to a density functional theory (DFT) investigation utilizing the CASTEP code. This study explores various physical features, including structural, optical, thermodynamic, elastic, mechanical, and electronic properties. There is a strong correlation between the optimized structure parameters and the existing experimental data, which demonstrates the reliability of our DFT-based computations.

Pressure-induced physical properties in topological semi-metal TaM (M = As, Sb).

In this study, DFT based first principles calculations are used for measuring the structural, elastic, mechanical, electronic, optical and thermodynamic features of topological semimetal TaM (M = As, Sb) under various pressures. We conducted the first investigation into the physical properties of the topological semimetal TaM (M = As, Sb) under pressure. Formation energy and Born stability criteria justify the compound's thermodynamic and mechanical stability.

Pressure-Induced Band Gap Engineering of Nontoxic Lead-Free Halide Perovskite CsMgI for Optoelectronic Applications.

Recently, lead halide perovskites have gained considerable attention by dint of their predominant physiochemical features and potential use in various applications with an improved power conversion efficiency. Despite the incredible technological and research breakthroughs in this field, most of those compounds present an obstacle to future commercialization due to their instability and extreme poisonousness. Because of this, it is preferable to replace lead with alternative stable elements to produce eco-friendly perovskites with equivalent optoelectronic qualities similar to lead-based perovskites.