Ab-Initio Investigations on Structural, Electronic and Optical Behaviours of Graphene/h-BN Based Layered Systems

International Journal of Material Science and Engineering

© 2019 by SSRG - IJMSE Journal

Volume 5 Issue 3

Year of Publication : 2019

Authors : Muhammad Talha, Muhammad Rafique, Irfan Ahmed, Yong Shuai

10.14445/23948884/IJMSE-V5I3P101

How to Cite?

Muhammad Talha, Muhammad Rafique, Irfan Ahmed, Yong Shuai, "Ab-Initio Investigations on Structural, Electronic and Optical Behaviours of Graphene/h-BN Based Layered Systems," SSRG International Journal of Material Science and Engineering, vol. 5,  no. 3, pp. 1-6, 2019. Crossref, https://doi.org/10.14445/23948884/IJMSE-V5I3P101

Abstract:

This paper deals with the structural, electronic and optical characteristics of graphene and h-BN materials based few layered systems adopting first-principles DFT method. Graphene and h-BN 2D materials were stacked in layers using homo and hetero-structures configurations and aforementioned properties of few layered systems were observed in detail. In terms electronic behaviours, of pure bilayer graphene and h-BN systems display similar trends as that of their single layer counter-part but with quantitative increase in its physical properties. When graphene and h-BN layers are stacked together, this produces a conducting material behaviour having 0.5 eV band gap. After inclusion of single h-BN layer in between two graphene layers, the resultant is a layered graphene-like material having secondary Dirac point formation at the high symmetric point. When graphene is stacked between two h-BN layers, the resulting structure displays semimetal behaviour, thus converting wide band insulating h-BN layers to semi metallic state. Through optical properties (i.e., absorption and reflectivity) it was found that, single graphene and single h-BN stacking produces an absorptive material for visible range of spectrum. Similarly, graphene-h-BN -graphene stacked shows improved absorption in visible energy range. The static reflectivity of graphene-h-BN -graphene and h-BN-graphene-h-BN gains 0.7 intensity peak values as compared to pure bilayer graphene and bilayer h-BN systems. Outcomes of this study suggest that, combining graphene and h-BN 2D materials in stacked formation can produce functional opto-electronic materials for real engineering applications and these results can further be experimentally extrapolated.

Keywords:

Bilayer graphene; bilayer h-BN; Band gap; Absorption; Reflectivity; DFT

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