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

TL;DR

This study uses ab-initio methods to analyze how chemical modifications affect electron mobility and phonon interactions in graphene and hexagonal Boron Nitride, revealing potential for graphene in electronic applications.

Contribution

It provides the first comprehensive ab-initio analysis of deformation potentials and mobility in chemically modified graphene and h-BCN, using DFT and the Takagi model.

Findings

Hydrogenation level influences electron mobility significantly.

Chemically modified graphene can rival silicon in mobility.

Deformation potentials vary with chemical coverage.

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.