Effects of vacancies and doping on the sensitivity of arsenene/graphene heterostructure toward NH₃

Abstract

Using the first-principle calculation method, this study analyzed the geometrical properties, electron transfer, magnetic properties, and recovery time of NH3 molecules of pristine, vacancy-defected, and doped (N, Al, S, Ti, Cr, Co) arsenene/graphene (As/G) heterostructures. Introducing vacancy defects did not enhance the activity of the As/G heterostructure. However, the adsorption ability of the structure doped with N, Al, Cr, and Co atoms on NH3 molecules was enhanced. Furthermore, the magnetic state of As/G changed as a result of Cr doping. The improvements in the absorption energy and recovery time indicated that Cr-doped As/G heterostructures are suitable for fabricating reusable gas sensors for detecting NH3 molecules.