Influence of Interface Geometry on Phase Stability and Bandgap Engineering in Boron Nitride substituted Graphene: A Combined First-principles and Monte Carlo Study

TL;DR

This study combines first-principles calculations and Monte Carlo simulations to explore how interface geometry affects phase stability and bandgap tuning in boron nitride-graphene composites, providing insights for material design.

Contribution

It reveals the influence of interface geometry on phase stability and bandgap engineering in BN-graphene composites, highlighting the role of armchair interfaces and dimensionality effects.

Findings

Armchair interfaces promote solid solution formation.

Mixed interface geometries are optimal for bandgap tuning.

Dimensional reduction enhances phase segregation.

Abstract

Using combination of Density Functional Theory and Monte Carlo simulation, we study the phase stability and electronic properties of two dimensional hexagonal composites of boron nitride and graphene, with a goal to uncover the role of the interface geometry formed between the two. Our study highlights that preferential creation of extended armchair interfaces may facilitate formation of solid solution of boron nitride and graphene within a certain temperature range. We further find that for band-gap engineering, armchair interfaces or patchy interfaces with mixed geometry are most suitable. Extending the study to nanoribbon geometry shows that reduction of dimensionality makes the tendency to phase segregation of the two phases even stronger. Our thorough study should form an useful database in designing boron nitride-graphene composites with desired properties.