Electronic Properties of the Graphene Sheet vs. the Boron Nitride: an Investigation by Simulations

Abstract

We have investigated the electronic properties of graphene and boron nitride finite sheet in the chirality’s (7,0) through the Density Functional Theory (DFT) taking into account the exchange-correlation term of B3PW91 and B3LYP and STO-3G, and 3-21G basis. In order to evaluate the structural stability we considered the criterion of vibration frequencies. Moreover in this work the dipolar moment and reactivity parameters as chemical potential, hardness chemical, electrofily index and Density of States (DOS) have been performed. From an analysis rigorous of these results indicate that the sheets have semiconductor like behaviour (gap values of 0.8 and 0.6 eV) and considerable high reactivity and polarity.