Electronic and transport properties of BN sheet on adsorption of amine (NH<inf>2</inf>) group

Abstract

In this paper, interactions of amine group (NH 2 ) with pristine Boron Nitride sheet (BN sheet) has been investigated using a density functional theory based ab-initio approach. Stability and electronic properties have been analysed at distinct positions of NH 2 on 2-D Boron Nitrite sheet. It has been observed that on placing the NH 2 group at the centre of the hexagon of the BN sheet, it becomes metallic. However, for other positions significant decrease in the band gap is observed which means that BN sheet is highly sensitive to amine group. Further, non equilibrium greens function (NEFG) has been utilized to validate the sensing of NH 2 by BN sheet on best suitable site in terms of current-voltage relationship.