Adsorption of gas molecules on buckled GaAs monolayer: a first-principles study

The design of sensitive and selective gas sensors can be significantly simplified if materials that are intrinsically selective to target gas molecules can be identified. In recent years, monolayers consisting of group III–V elements have been identified as promising gas sensing materials. In this article, we investigate gas adsorption properties of buckled GaAs monolayer using first-principles calculations within the framework of density functional theory. We examine the adsorption energy, adsorption distance, charge transfer, and electron density difference to study the strength and nature of adsorption. We calculate the change in band structure, work function, conductivity, density of states, and optical reflectivity for analyzing its prospect as work function-based, chemiresistive, optical, and magnetic gas sensor applications. In this regard, we considered the adsorption of ten gas molecules, namely NH₃, NO₂, NO, CH₄, H₂, CO, SO₂, HCN, H₂S, and CO₂, and noticed that GaAs monolayer is responsive to NO, NO₂, NH₃, and SO₂ only. Specifically, NH₃, SO₂ and NO₂ chemisorb on the GaAs monolayer and change the work function by more than 5%. While both NO and NO₂ are found to be responsive in the far-infrared (FIR) range, NO shows better spin-splitting property and a significant change in conductivity. Moreover, the recovery time at room temperature for NO is observed to be in the sub-millisecond range suggesting selective and sensitive NO response in GaAs monolayer.

NH₃, NO₂, and SO₂ chemisorb on the GaAs monolayer. NO adsorption induces a magnetic moment (1.02 μ_B per cell), and significantly changes the conductivity and reflectivity.