Interaction of alcohols on monolayer stanane nanosheet: A first-principles investigation

Abstract

The electronic and adsorption properties of alcohol vapors such as methanol, ethanol and 1-propanol molecules on 2D stanane nanosheet are investigated through density functional theory method along with passivation of hydrogen and spin-orbit coupling (SOC) effects. The most suitable adsorption sites of alcohol vapor molecules on stanane nanosheet are investigated in atomistic level. The adsorption behavior of alcohol molecules on stanane nanosheet is studied in terms of adsorption energy, density of states spectrum, Mulliken charge transfer and average energy gap variation. The energy band structure and DOS spectrum clearly reveals the adsorption of alcohol vapors on stanane nanostructure. The changes in the energy band gap and density of charge is observed upon adsorption of methanol, ethanol and 1-propanol on p-type stanane base material. The adsorption of 1-propanol molecule on stanane nanosheet is observed to be more rather than ethanol and methanol molecules. The findings on the adsorption properties of alcohol on monolayer stanane nanosheet give the insight on stanane based chemical nanosensor.