Tunable Band Gaps of Mono-layer Hexagonal BNC Heterostructures

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.

4 pages,5 figures, 1 table

References in corpus (5)

• Control of graphene's properties by reversible hydrogenation
• Graphene Antidot Lattices - Designed Defects and Spin Qubits
• Mechanics properties of Mono-layer Hexagonal Boron Nitride: Ab initio study
• A Two-Dimensional Carbon Semiconductor
• Reversible modifications of linear dispersion - graphene between boron nitride monolayers

Cited by in corpus (6)

• Novel Two-Dimensional Silicon Dioxide with in-plane Negative Poisson's Ratio
• Unveiling the potential of BCN-Biphenylene monolayer as a high-performance anode material for alkali metal ion batteries: A first-principles study
• Influence of Interface Geometry on Phase Stability and Bandgap Engineering in Boron Nitride substituted Graphene: A Combined First-principles and Monte Carlo Study
• Electronic Structure, Phase Stability and Resistivity of Hybrid Hexagonal C${}_x$(BN)${}_{1-x}$ Two-dimensional Nanomaterial: A First-principles Study
• Tunable electronic properties of partially edge-hydrogenated armchair boron-nitrogen-carbon nanoribbons
• Exploration of stable atomic configurations in graphene-like BCN systems by Bayesian optimization