# Morphology, ordering, stability, and electronic structure of carbon-doped hexagonal boron nitride

## TL;DR

This study uses theoretical methods to analyze the morphology, stability, and electronic properties of carbon-doped hexagonal boron nitride, revealing phase separation tendencies and conditions for uniform carbon distribution.

## Contribution

It introduces a bond order valence force field and Monte Carlo simulations to explore atomic arrangements and electronic properties of CBN alloys, highlighting phase separation and electronic band bowing.

## Key findings

- Phase separation into graphene and h-BN domains is common.
- N-rich conditions can produce more uniform carbon distribution.
- The energy gap exhibits strong bowing in stoichiometric alloys.

## Abstract

We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the valence force field to account for the interactions between atomic constituents and Monte Carlo method with Metropolis algorithm to establish equilibrium distribution of atoms over the lattice. We find out that the phase separation into graphene and h-BN domains occurs in the majority of growth conditions. Only in N-rich growth conditions, it is possible to obtain quasi uniform distribution of carbon atoms over boron sublattice. We predict also that the energy gap in stoichiometric C$_x$(BN)$_{1-x}$ alloys exhibits extremely strong bowing.