Electronic Properties of Boron and Nitrogen doped graphene: A first principles study

TL;DR

This study uses density functional theory to analyze how boron and nitrogen doping alter the electronic properties of graphene, revealing shifts in the Dirac point and the emergence of energy gaps.

Contribution

It provides a comprehensive first-principles analysis of B and N doping effects on graphene's electronic structure, including co-doping behavior.

Findings

Nitrogen doping shifts the Dirac point below Fermi level and opens a gap.

Boron doping shifts the Dirac point above Fermi level and opens a gap.

Co-doping results in a narrow gap semiconductor at Fermi level.

Abstract

Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron doping), the Dirac point in the graphene band structure shifts below the Fermi level and an energy gap appears at the high symmetric K-point. On the other hand, by B (hole doping), the Dirac point shifts above the Fermi level and a gap appears. Upon co-doping of graphene by B and N, the energy gap between valence and conduction bands appears at Fermi level and the system behaves as narrow gap semiconductor. Obtained results are found to be in well agreement with available experimental findings.