Strain facilitated small gas molecules sensing properties on Au doped SnSe2 monolayer

By the first-principles calculations, the sensitivity of CO, H2O and NO adsorption on Au doped SnSe2 monolayer surface is investigated. The results show that CO and H2O mole-cules are physically adsorbed on Au doped SnSe2 monolayer and act as donors to transfer 0.012 e and 0.044 e to the substrate, respectively. However, the NO molecule is chemically adsorbed on substrate and acts as an acceptor to obtain 0.116 e from the substrate. In addition, our results also show that the biaxial strain can effectively improve the adsorp-tion energy and charge transfer of gas molecules adsorbed on the substrate surface. Also, the recovery time of desorbed gas molecules on the substrate surface is calculated, and the results indicate that the Au doped SnSe2 is a perfect sensing material for detection and recovery of CO and NO under -8% strain. (C) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.