Ab-initio simulation of hydrogenated graphene properties

Abstract

Graphene has been the subject of many recent investigations due to its peculiar transport properties. But investigations are shown the problem connected with the lack of a graphene bandgap, which prevents its use in digital electronics. Chemical modification of graphene named as graphane has recently entered for investigation as possible candidate to solve this problem. Graphane is the compound, which consist from two-dimensional graphene covalently bonded by some atoms of the hydrogen. Graphane is a semiconductor, which have of novel structure and low dimensionality. It provides a fertile playground for fundamental science and technological applications. To this purpose, in this work, main task is to investigate parameters and characteristics of the hydrogenated graphene by the ab-initio method.