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.
