Computational investigation of pure antimonene and antimonene/bismuthene heterostructure for detecting thermal runaway gases

Abstract

The widespread use of lithium-ion batteries in everyday life has emphasized the critical need for safety precautions, particularly in monitoring the release of thermal runaway gases to ensure human well-being. This study employs density functional theory (DFT) to construct adsorption models of pure antimonene, bismuthene, below and above of the heterostructure of Sb/Bi. Pure Sb and Bi exhibited semiconducting behavior, whereas the heterostructure of antimonene with bismuthene transformed the semiconducting behavior to metallic. Target gases, including C2H4, CH4, H2, CO, and CO2, were adsorbed onto these models. All gases displayed physiosorption with the studied materials. By analyzing adsorption energy, charge transfer, energy band structure, density of states, work function, sensing response, electron localization function (ELF), and recovery time, the research reveals that the heterostructure displays strong adsorption properties, a robust sensing response, and quicker desorption times, suggesting its potential as a resistive gas sensor. This theoretical exploration offers valuable insights for experimentalists aiming to design and synthesize novel, sensitive materials for detecting thermal runaway gases.