THE EFFECT OF INTERLAYER INTERACTION ON THE STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF BILAYER HEXAGONAL BORON NITRIDE (h-BN) USING DENSITY FUNCTIONAL THEORY

Abstract

Two dimensional (2D) materials have received attention due to their wide range of application in optoelectronics, nanoelectronics and spintronics. In this study, the effect of interlayer interaction on structural, electronic and magnetic properties of bilayer Boron Nitride (BN) were studied using density functional theory (DFT). We have calculated the lattice constant, equilibrium interlayer distance, density of state, energy band gap and energy band structures for different interlayer distance using DFT applying general gradient approximation (GGA) and local density approximation (LDA).The calculated lattice constants energy gap are agree with latest experimental findings as well as other theoretical results. The calculated results show that the interlayer interaction in bilayer boron nitride (BN) can affect its structural properties. The calculated band structure indicate that the nature of band gap remain direct as the layer number increases from monolayer to bilayer, but the magnitude of energy band gap suppresses. It is found that equilibrium interlayer distance for bilayer (BN) to be 3.25Å and 3.40Å respectively for AB and AA stacking. Our result also shows that as interlayer distance increases from equilibrium the band gap also increases and therefore the interlayer interaction in bilayer BN can impact on its electronic properties. The total spin polarized density of state (DOS) analysis reveals that bilayer (BN) is behaved as paramagnetic wide band gap semiconductors.