Adsorption of gases on monolayer GeSe: A first principle study

摘要

Graphene with many fascinating properties has attracted enormous attention. Recently, we found that Germanium selenide similar to black phosphorous. The results exhibit that NH3 adsorption with moderate adsorption energy is physisorbed on monolayer GeSe, whereas SO2 and NO2 adsorption are chemisorbed on monolayer GeSe. SO2 and NO2 adsorption configurations lead to the GeSe monolayer deformation. There is occur serious orbital hybridization after adsorption SO2 and NO2. The ionic bond be formed in NH3 adsorption instead of covalent band in SO2, NO2 adsorption. Our analysis reveals that monolayer GeSe is suitable for highly selectivity NH3 sensor. We also found that monolayer GeSe can be used to catalyze poisonous gases (SO2, NO2).