Modeling electronic structure and transport properties of graphene with resonant scattering centers

TL;DR

This paper numerically investigates how resonant impurities like hydrogen and vacancies affect the electronic structure and transport properties of graphene, revealing impurity band formation and gap opening at various concentrations.

Contribution

It introduces a detailed numerical approach to study large-scale graphene with impurities, highlighting the impact on electronic and optical properties across impurity concentrations.

Findings

Impurity band formation influences electrical and optical properties.

Gap opens as impurity concentration approaches the graphane limit.

Transport properties evolve with impurity concentration.

Abstract

We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms are based on the numerical solution of the time-dependent Schr\"{o}dinger equation and applied to calculate the density of states, \textit{quasieigenstates}, AC and DC conductivities of large samples containing millions of atoms. Our results give a consistent picture of evolution of electronic structure and transport properties of functionalized graphene in a broad range of concentration of impurities (from graphene to graphane), and show that the formation of impurity band is the main factor determining electrical and optical properties at intermediate impurity concentrations, together with a gap opening when approaching the graphane limit.