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arXiv · 1105.3776

Tunable Band Gaps of Mono-layer Hexagonal BNC Heterostructures

Qing Peng·Amir Zamiri·Suvranu De
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Abstract

Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolayers consisting of hexagonal BN phases in graphene (h-BNC) have been recently synthesized and char- acterized. In this paper, we present an ab initio density functional theory (DFT)-based study of h-BN domain size effect on band gap of mono-layer h-BNC heterostructures. The atomic structures, electronic band structures, density of states and electron localization functions of five h-BNC config- urations are examined as h-BN concentration ranged from 0 to 100%. We report that the band gap energy of h-BNC can be continuously and quadratically tuned as a function of h-BN concentration.

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Qing Peng, Amir Zamiri, Suvranu De. 2012-04-11. Tunable Band Gaps of Mono-layer Hexagonal BNC Heterostructures. https://doi.org/10.1016/j.physe.2012.04.011

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