Computational Study on the Electronic Properties of Functionalized Graphene Nanoribbon

Graphene, the starting material for all the carbon nanostructures, has attracted the attention of all the researchers worldwide due to its remarkable electronic and transport properties like quantum Hall effect at room temperature, an ambipolar electric field effect along with ballistic conduction of charge carriers, tunable band gap and high elasticity. Graphene is a flat monolayer 2D system of carbon atoms organized into a honeycomb lattice with sp2 hybridization .Graphene is a zero band gap material which is the defining concept for semiconductor materials and essential for controlling the conductivity by electronic means. However bilayer graphene shows band gap of 0.25 eV when a vertical electric field is applied. A large number of methods have been employed to calculate graphene’s properties; one of them is theoretical study using density functional theory (DFT) method. Here in this article we are calculating band structure, density of states and transmission spectrum using density functional theory calculations by varying the length and the width of graphene nanoribbon (GNR). Functionalization studies of GNR have also been conducted using ATK-DFT.