DFT calculation for adatom adsorption on graphene monolayer using Quantum Espresso code

Abstract

Doping has been shown to cause significant electronic structure perturbation, resulting in the formation of mind-gap states in semiconductors. Since the beginning of 2005, research in this area has literally exploded, resulting in an ever increasing number of papers devoted to graphene and its unique properties. Quantum Espresso was used to investigate the structural and electronic properties of graphene nanosheet. It was observed that pure graphene produces zero energy gap while 0.773eV when the hydrogen atom was doped. Different patterns were observed in Total Density of State (TDOS) and Projected Density of State (PDOS) due to the doping effect.