Density functional theory based analyses of 4d transition metal doped graphene and its interaction with small molecules

Abstract

Two dimensional materials are being widely investigated for the development of futuristic electronic devices and creating new opportunities in electronic industries Graphene having a hexagonal honeycomb planar structure of sp2 hybridized carbon atoms has shown extraordinary electronic mechanical and thermal properties and is considered as a potential material for use in future electronic devices Several computational methodologies using first principles methods are providing results close to...