Ab-initio simulation of hydrogenated graphene properties

Abstract

Ab-initio simulation of hydrogenated graphene properties was performed. At present, graphene is considered one of the most promising materials for the formation of new semiconductor devices with good characteristics. Graphene has been the subject of many recent investigations due to its peculiar transport, mechanical and others properties [1]. The chemical modification of graphene named as graphane has recently entered the investigation as a possible candidate to solve problems connected with the lack of a graphene bandgap. Graphane is a compound material consisting of two-dimensional graphene bonded by some atoms of hydrogen. The investigation shows that graphane has the three valley Г-М-K band structure with the Г valley, which has the smallest energy gap between the conductivity zone and the valence zone. The calculation of relative electron masses and non-parabolic coefficients in Г, М and K valleys was performed. Based on the obtained characteristics, it is possible to implement a statistical multi-particle Monte Carlo method to determine the characteristics of electron transfer in heterostructure semiconductor devices. A research on modified graphene structures is important for fundamental science and technological applications in high-speed transistor structures operating in the microwave and very high frequency ranges.

Keywords

• graphene
• hydrogen
• quantum espresso
• ab-initio method
• graphane