First principles study on the structural stability, mechanical stability and optoelectronic properties of alkali-based single halide perovskite compounds XMgI (X = Li/Na): DFT insight.

Metal-halide perovskites are recognized as cutting-edge solar energy technology, boasting remarkable absorption capabilities, minimal environmental impact, and cost-effectiveness. This study delves into the structural stability, mechanical stability, and optoelectronic properties of lead-free halide perovskites, specifically XMgI (X = Li/Na), by utilizing the CASTEP and WIEN2k software along with the GGA-PBE and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange-correlation functions to compare their electronic properties. The structural and mechanical stabilities were confirmed by assessing their tolerance factor and formation energy and by evaluating their elastic constants, respectively.

Novel Janus gamma-Pb XY monolayers with high thermoelectric performance X=S, Se and Y=Se, Te X Y.

The quest for efficient thermoelectric materials has intensified with the advent of novel Janus monolayers exhibiting exceptional thermoelectric parameters. In this work, we comprehensively investigate the structural, electronic, transport, phonon, and thermoelectric properties of novel Janus -Pb XY (X=S, Se; Y=Se, Te; X Y) monolayers using density functional theory combined with the Boltzmann transport equation. Our findings unveil the energetic, dynamic, thermal, and mechanical stability of these monolayers, along with their remarkable thermoelectric performance.

First principles insight into the study of the structural, stability, and optoelectronic properties of alkali-based single halide perovskite ZSnCl (Z = Na/K) materials for photovoltaic applications.

Metal halide perovskites are crystalline materials with a sharp increase in popularity and rapidly becoming a major contender for optoelectronic device applications. In this work, we provide the optoelectronic features of a possible novel candidate, ZSnCl (Z = Na/K) Sn-based on a detailed numerical simulation. The output of the current computations is compared to the results that are currently available, and a respectable agreement is noted.