Theoretical designing of Ni-doped PtSTe monolayer as a promising gas sensor upon thermal runaway gases in the Li-ion battery

Abstract

This study proposes Ni-doped Janus PtSTe (Ni-PtSTe) as a novel sensing material for detecting three critical gases (CO, CO2, and C2H4), with potential applications in gas sensors and Li-ion battery monitoring. The Ni-doping favors the Te surface of the PtSTe monolayer, with a formation energy of -1.19 eV. The adsorption capacity follows the order: CO > C2H4 > CO2, with chemisorption in CO and C2H4 systems and physisorption in CO2 system. The analysis of electronic properties in gas adsorbed Ni-PtSTe systems indicate a reduced bandgap in CO and C2H4 systems, resulting in the sensing response of 99.25% and 97.71%, respectively. The work function increases significantly in the presence of CO and C2H4, suggesting its suitability as a work function-based sensor. These results highlight the promising sensing capabilities of Ni-PtSTe monolayer, expanding the horizon for PtSTe-based materials and inspiring cutting-edge research.