A first principles study of BiSb monolayer: A novel gas sensor for robotic applications

Abstract

This study, based on density functional theory (DFT) and non-equilibrium Green's functions, systematically analyzes the structural stability and adsorption behavior of gases (CO, CO2, NH3, Cl2, and CH4) on BiSb monolayers, aiming to provide a theoretical foundation for environmental sensors in post-earthquake disaster relief robots. The optimal structures, electron density difference (EDD), electron localization function (ELF), density of states (DOS), band gap, and other adsorption properties of the adsorption systems were examined to elucidate the interactions between gas molecules and the BiSb monolayer. Theoretical results indicate that the adsorption process is exothermic, characterized by negative adsorption energy. Furthermore, the analysis shows that BiSb monolayers exhibit high selectivity for gas adsorption, the adsorption strength follows the order: Cl2 > CO > NH3 > CO2 > CH4. Theoretically, BiSb monolayers hold promise for developing novel gas sensors and adsorbents, applicable to real-time monitoring, search, and rescue operations in post-earthquake scenarios for robotic applications.