Theoretical study of some electronic properties of boron nitride-graphene hetero-structure using Ab-initio

Abstract EN

We present a study of some electronic properties of Boron Nitride-embedded in graphene to simulate a new class of material which is Boron Nitride-graphene hetero-structure.

By employing the SIESTA and GOLLUM Programs, we calculated the most understandable features which are the electronic properties.

We calculated the Number of Open Channels (NOC), Density of States (DOS) , we investigate the current-voltage curve also we found that the Boron Nitride has non-trivial effect on the energy gap ‘Eg’ size of graphene (zero-gap).

Varying the number of hexagon ring layers of graphene (from one layer to five layers) in the horizontal direction (Z-axis) with one fixed hexagon ring layer of graphene in the vertical direction (Y-axis) led to open the energy gap ‘Eg’ of graphene from 0.0 eV to approximately 0.95 eV.

This might be a reliable method to engineer and control the energy gap ‘Eg‘ and manipulating the behaviour of the hetero-structure from conductor to semiconductor.