Electronic and structural distortions in graphene induced by carbon vacancies and boron doping

TL;DR

This study investigates how vacancies and boron doping alter graphene's electronic and structural properties, revealing spin polarization dependencies and new stable configurations with potential sensor applications.

Contribution

It provides new insights into the effects of vacancies and boron doping on graphene's structure and electronic behavior, including the formation of BC4 units and spin polarization control.

Findings

Boron atoms suppress spin polarization when near vacancies.

Formation of stable BC4 units causes out-of-plane distortions.

Modified graphene has potential for sensor and chemical labeling applications.

Abstract

We present an ab initio study on the structural and electronic distortions of modified graphene by creation of vacancies, inclusion of boron atoms, and the coexistence of both, by means of thermodynamics and band structure calculations. In the case of coexistence of boron atoms and vacancy, the modified graphene presents spin polarization only when B atoms locate far from vacancy. Thus, when a boron atom fills single- and di-vacancies, it suppresses the spin polarization of the charge density. In particular when B atoms fill a di-vacancy a new type of rearrangement occurs, where a stable BC4 unit is formed inducing important out of plane distortions to graphene. All these findings suggest that new chemical modifications to graphene and new type of vacancies can be used for interesting applications such as sensor and chemical labeling.