g-B3N3C: a novel two-dimensional graphite-like material

TL;DR

This paper predicts a new two-dimensional material called g-B3N3C, a hybrid of boron nitride and graphene, with unique electronic and magnetic properties, using first-principles calculations.

Contribution

It introduces a novel 2D hybrid structure with stable configurations and systematically studies its electronic and magnetic properties.

Findings

Identified two stable topological types with different bonding and properties.

Determined the electronic band gaps and magnetic behaviors of the material.

Demonstrated potential applications in bandgap engineering and spintronics.

Abstract

A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms evenly in the graphitic BN with vacancies. The corresponding structure is constructed from a BN hexagonal ring linking an additional carbon atom. The unit cell is composed of 7 atoms, 3 of which are boron atoms, 3 are nitrogen atoms, and one is carbon atom. It behaves a similar space structure as graphene, which is thus coined as g-B3N3C. Two stable topological types associated with the carbon bonds formation, i.e., C-N or C-B bonds, are identified. Interestingly, distinct ground states of each type, depending on C-N or C-B bonds, and electronic band gap as well as magnetic properties within this material have been studied systematically. Our work demonstrates practical and efficient access to electronic properties of two-dimensional nanostructures providing an approach to tackling open fundamental questions in bandgap-engineered devices and spintronics.