Effect of doping on the electronic properties of Graphene and T-graphene : A theoretical approach

TL;DR

This paper uses theoretical methods to study how random vacancies affect the electronic properties of graphene and T-graphene, revealing disorder-induced features and modified dispersion relations.

Contribution

It introduces a combined theoretical approach to analyze vacancy effects on electronic structures of graphene and T-graphene, highlighting disorder-induced resonances and dispersion changes.

Findings

Vacancies create sharp peaks near the Dirac point from localized states.

Disorder induces resonances that grow with vacancy concentration.

Graphene-like linear dispersion appears in T-graphene with vacancies.

Abstract

In this communication we present together four distinct techniques for the study of electronic structure of solids : the tight-binding linear muffin-tin orbitals (TB-LMTO), the real space and augmented space recursions and the modified exchange-correlation. Using this we investigate the effect of random vacancies on the electronic properties of the carbon hexagonal allotrope, graphene, and the non-hexagonal allotrope, planar T graphene. We have inserted random vacancies at different concentrations, to simulate disorder in pristine graphene and planar T graphene sheets. The resulting disorder, both on-site (diagonal disorder) as well as in the hopping integrals (off-diagonal disorder), introduces sharp peaks in the vicinity of the Dirac point built up from localized states for both hexagonal and non-hexagonal structures. These peaks become resonances with increasing vacancy concentration. We find that in presence of vacancies, graphene-like linear dispersion appears in planar T graphene and the cross points form a loop in the first Brillouin zone similar to buckled T graphene that originates from $\pi$ and $\pi$* bands without regular hexagonal symmetry. We also calculate the single-particle relaxation time, $\tau(\vec{q})$ of $\vec{q}$ labeled quantum electronic states which originates from scattering due to presence of vacancies, causing quantum level broadening.