Adsorption of ammonia molecules and humidity on germanane nanosheet—A density functional study

Abstract

The structural stability and electronic properties of pristine and Ga substituted germanane nanosheet were investigated using the density functional theory technique. The stability of bare and Ga substituted germanane nanosheet is substantiated with formation energy. The energy band gap opens upon hydrogenation on germanene sheet, which is utilized as a sensor material for the detection of NH3 and H2O molecules. The interaction of ammonia and humidity on germanane nanosheet is explored using the projected density of states, Bader charge transfer, adsorption energy, average energy gap variation, energy gap and electron density. The interaction of H2O and NH3 gas molecules on germanane material is studied in atomistic level. The interaction of humidity on pristine germanane nanosheet and NH3 on Ga substituted germanane nanosheet is found to be more favorable. The findings recommend that germanane nanosheet can be utilized as a chemi-resistor for the detection of humidity and trace levels of ammonia gas in the environment.