Effects of external electric field on adsorption behavior of organic molecules on stanene: Highly sensitive sensor devices

Abstract Motivated by the recent advances in stanene based devices for potential application such as superior gas sensors and electronic devices, we systematically investigated the structural configurations, adsorption energies and charge transfer of organic molecules (OM) on stanene sensors using first-principles calculations. The results show that aniline (C6H7N) and chlorobenzene (C6H5Cl) act as charge acceptors and are chemisorbed on stanene with sizable adsorption energies for the most stable OM/stanene systems. In particular, C6H7N/stanene and C6H5Cl/stanene systems can open the band gaps with 114.3 and 5.0 meV, respectively. Moreover, adsorption energies, charge transfer and band gaps of OM/stanene systems under external electric field can change dramatically, which indicates that external factors on stanene are highly preferred. Our results provide a theoretical basis for the application of stanene in highly sensitive sensor devices.