Charge Transfer and Functionalization of Monolayer InSe by Physisorption of Small Molecules for Gas Sensing

Yongqing Cai, Gang Zhang, Yong-Wei Zhang

First-principles calculations are performed to investigate the effects of the adsorption of gas molecules (CO, NO, NO2, H2S, N2, H2O, O2, NH3 and H2) on the electronic properties o…