Structural and electronic properties of germanane nanosheet upon molecular adsorption of alcohol and aldehyde molecules: DFT comparative analysis

Abstract

The electronic properties and structural stability of germanane nanosheet is studied using density functional theory method. The stability of germanane sheet is confirmed with formation energy. The band gap opens upon hydrogenation of germanene sheet, which is used as a base material for the detection of alcohol/aldehyde molecules. The adsorption of alcohol/aldehyde molecules on germanane nanosheet is studied using charge transfer, density of states spectrum, energy gap, adsorption energy, electron density and average energy gap variation. The adsorption of alcohol/aldehyde molecules on germanane nanosheet is explored in atomistic level. The adsorption of alcohol is found to be more favorable than aldehyde molecules on germanane nanosheet. The findings suggest that germanane nanosheet can be used as chemiresistor for detection of alcohol/aldehyde vapors in the atmosphere.