Ab-Initio Simulations of Deformation Potentials and Electron Mobility in Chemically Modified Graphene and two-dimensional hexagonal Boron-Nitride

Abstract

We present an ab-initio study of electron mobility and electron-phonon coupling in chemically modified graphene, considering fluorinated and hydrogenated graphene at different percentage coverage. Hexagonal Boron Carbon Nitrogen (h-BCN) is also investigated due the increased interest shown by the research community towards this material. In particular, the Deformation Potentials are computed by means of Density Functional Theory (DFT), while the carrier mobility is obtained according to the Takagi model (S. Takagi, A. Toriumi, and H. Tango, IEEE Trans. Electr. Dev. 41, 2363 (1994)). We will show that graphene with a reduced degree of hydrogenation can compete, in terms of mobility, with silicon technology.

9 pages, 2 figures, 2 tables

References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Control of graphene's properties by reversible hydrogenation
• Graphane: a two-dimensional hydrocarbon
• Structures of Fluorinated Graphenes and Their Signatures

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