Diamondization of Graphene and Graphene-BN Bilayers: Chemical Functionalization and Electronic Structure Engineering

TL;DR

This study uses first-principles calculations to explore how chemical functionalization induces diamond-like structures in graphene bilayers and graphene-BN hybrids, revealing tunable electronic and magnetic properties for potential electronic and spintronic applications.

Contribution

It provides a systematic analysis of the chemical functionalization effects on graphene bilayers and hybrids, highlighting spontaneous diamondization and property tunability.

Findings

Single-side functionalization yields magnetic semiconductor structures.

Double-side functionalization leads to spontaneous diamondization.

Replacing graphene with BN results in nonmagnetic metallic structures.

Abstract

In this article, based on first-principles calculations, we systematically study functionalization induced diamonization of graphene bilayer and graphene-BN hybrid bilayer. With single-side functionalization, the diamondized structures are magnetic semiconductor. Interestingly, if both sides of the bilayer are functionalized, diamondization becomes spontaneous without a barrier. On the other hand, when the bottom layer of the bilayer graphene is replaced by a single hexagonal BN layer, the diamondized structure becomes nonmagnetic metal. The tunable electronic and magnetic properties pave new avenues to construct graphene-based electronics and spintronics devices.