Adsorption of gas molecules on Ga-doped graphene and effect of applied electric field: A DFT study

Density functional theory calculations have been carried out to study the adsorption of varous gas molecules (H2O, NH3, CO, NO2 and NO) on pristine graphene and Ga-doped graphene in order to explore the feasibility of Ga-doped graphene based gas sensor. For each gas molecule, various adsorption positions and orientations were considered. The most stable configuration was determined and the adsorption energies with van der Waals interactions were...