Tunable Band Gaps of Mono-layer Hexagonal BNC Heterostructures

TL;DR

This study uses density functional theory to investigate how varying the size of h-BN domains in monolayer h-BNC heterostructures allows for continuous and quadratic tuning of the material's band gap, enhancing its semiconducting properties.

Contribution

It provides a detailed ab initio analysis of how h-BN domain size influences the electronic properties of h-BNC heterostructures, demonstrating tunable band gaps.

Findings

Band gap can be quadratically tuned by h-BN concentration.

Atomic structures and electronic properties vary with h-BN domain size.

The study offers insights for designing tunable 2D semiconductors.

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.