Functionalization of α-In(2)Se(3) Monolayer via Adsorption of Small Molecule for Gas Sensing

Based on first-principles calculations, the adsorption of NO and NO(2) gas molecules on the α-In(2)Se(3) monolayer have been studied. The adsorption configuration, adsorption energy, electronic structure and charge transfer properties are investigated. It is found that the charge transfer processes of NO and NO(2) adsorbed on the surface of α-In(2)Se(3) monolayer exhibit electron donor and acceptor characteristics, respectively. After the adsorption of the molecules, the α-In(2)Se(3) monolayers have new states near the Fermi level induced by NO and NO(2), which can trigger some new effects on the conducting and optical properties of the materials, with potential benefits to gas selectivity. The present work provides new valuable results and theoretical foundation for potential applications of the In(2)Se(3)-based gas sensor.