Gas adsorption effects of monolayer GeSe in terms of anisotropic transport properties

Abstract

Abstract Two-dimensional layered semiconducting material germanium selenide (GeSe) has attracted significant attention due to its environmental friendship, anisotropic electronic structures, and strong air-stability. To evaluate the candidacy of monolayer GeSe as a potential gas sensing material, the adsorption characteristics of various small gas molecules on monolayer GeSe are comprehensively studied combining density functional theory calculations and non-equilibrium Green’s function formalism. The charge transfer reaction between gas molecules and monolayer GeSe leads to the marked change of the carrier density, which further affects the anisotropic transport characteristics of monolayer GeSe. The calculated band structures and I–V curves reveal distinctive responses of monolayer GeSe to the different gas molecules, and higher sensitivity of the monolayer GeSe in presence of SO2, NH3, NO2 gas molecules along the zigzag direction is obtained. These results suggest that monolayer GeSe along the zigzag direction has promising application in gas detector.