期刊
PHYSICAL REVIEW B
卷 82, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.115448
关键词
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资金
- Stichting Fundamenteel Onderzoek der Materie (FOM)
- Netherlands National Computing Facilities foundation (NCF)
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.
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