Superior gas sensing properties of β-In2Se3: A first-principles investigation

Abstract

Using first-principles calculations, we report structural and electronic properties of CO, NO2 and NO molecular adsorption on β-In2Se3 in comparison to a previous study on α-phase. Analysis and comparison of adsorption energies and extent of charge transfer indicates β-In2Se3 to be selective in detecting gas molecules. We found NO molecules acting as charge donor whereas CO and NO2 molecules as charge acceptors, respectively, experiencing physisorption in all cases. Owing to enhanced adsorption, faster desorption and improved selectivity of the gas molecules discussed in detail, we conclude β-In2Se3 to be a superior gas sensing material ideal for chemoresistive-type gas sensing applications.