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

By Shengjun Yuan, H. Raedt, M. Katsnelson. 2010

166 citations recorded by the source corpus.

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 Schrodinger equation and applied to calculate the density of states, 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.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/dfb990eaa841208e3b57a932db652cc6f33fd15e

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Electrical and Electronic Engineering

1. Franco Nori
2. A. Rozhkov

In Materials Chemistry

1. Franco Nori
2. A. O. Sboychakov
3. A. Rakhmanov
4. A. Rozhkov

Citations in the corpus

• Electronic properties of graphene-based bilayer systems (2015, methodology): “The authors employed a numerical technique called time-evolution method [227].”