Sensing property of Pt-doped Janus SnSSe monolayer upon thermal runaway gases in the lithium-ion battery with effects of biaxial strains and electric fields

Abstract

The sensitive detection of the thermal runaway gases has been proposed as a workable technique to conduct the thermal runaway analysis in a Li-ion battery. In this work, we propose the Pt-doped Janus SnSSe (Pt-SnSSe) monolayer as a promising sensing material for detections of three typical fault gases, namely CO, CO2 and C2H4, to realize the above purpose. Results show that the Pt dopant prefers to be anchored on the Se-surface of the pristine SnSSe monolayer, with the binding force (Eb) of − 1.36 eV; chemisorption is determined for CO and C2H4 systems with adsorption energy (Ead) of − 1.17 and − 0.92 eV while physisorption is determined for the CO2 system with Ead of − 0.13 eV. The analyses of band structure (BS) and density of state (DOS) reveals the deformed electronic property of Pt-SnSSe monolayer upon gas adsorptions, and the changes of bandgap in the gas adsorbed system manifest its potential as a resistance-type gas sensor with desirable sensitivity of − 99.5 % and − 97.1 % for CO and C2H4 detections. Moreover, the applied biaxial strains and electric fields in the CO and C2H4 systems demonstrate the tunable charge-transfer and bandgap of Pt-SnSSe monolayer upon their detections with admirable sensing response. The findings in this work uncover the desirable gas sensing potential of SnSSe-based material and the especial property of the Janus structure, which we hope can stimulate more edge-cutting studies in the gas sensing field.