DFT-based insights into novel GaN nanoring for pollutant gas adsorption: energetics and electronic modulations.

Environmental pollution, a pressing global concern, is primarily caused by the release of harmful gases. These gases, such as carbon monoxide (CO), carbon dioxide (CO), ammonia (NH), nitrogen oxides (NO, NO), and sulphur dioxide (SO), significantly contribute to climate change, environmental degradation, and adverse health effects. To address this issue, the development of advanced materials is important.

BP/GaN and BP/GaP core/shell nanowires: theoretical insights into photovoltaic and gas-sensing abilities.

DFT-based calculations were undertaken to, first, fully optimize and study the structural and electrical properties of bare BP nanowire (NW) in its hexagonal wurtzite (WZ) phase. The bare BP NW was found to have an indirect bandgap of 1.362 eV.