Study Of Electron Density Of States Of Nano Structured Functionalized Graphene Within DFT Calculations

摘要

Calculations based on the method of numeric localized atomic orbitals, pseudopotentials and DFT are presented using SIESTA code for the study of Electronic Density of States(DOS) of nano structured functionalized graphene. This material has emerged as an amazing material for microelectronic devices. It has been observed that as the percentage of hydrogen increases, a systematic variation in the band gap appears at the Fermi level pointing to a change in electronic behaviour of nano structured functionalized graphene from conductor to semiconductor∕insulator.