Calculation of electron-phonon interaction strength from first principles in graphene and silicon

Author

Vandenberghe, W.G. ; Fischetti, M.V.

Author_Institution

Dept. of Mater. Sci. & Eng., Univ. of Texas at Dallas, Richardson, TX, USA

fYear

2014

fDate

3-6 June 2014

Firstpage

1

Lastpage

2

Abstract

The calculation of electron-phonon interaction from first principles has recently become feasible using density-functional perturbation theory (Quantum Espresso) [1] and the small displacement method (GPAW) [2]. We determine the strength of the electron-phonon interaction using the Vienna Ab-Initio Simulation Program (VASP) [3] with the small displacement method using PHONOPY [4]. We illustrate our approach using graphene and calculate the interband deformation potentials for bulk Si relevant for Band-to-Band Tunneling (BTBT).

Keywords

ab initio calculations; density functional theory; electron-phonon interactions; graphene; perturbation theory; silicon; tunnelling; BTBT; C; GPAW; PHONOPY; Quantum Espresso; Si; VASP; Vienna Ab-Initio Simulation Program; band-to-band tunneling; bulk Si; density functional perturbation theory; electron-phonon interaction strength; first principles; interband deformation potentials; small displacement method; Charge carrier processes; Educational institutions; Electric potential; Graphene; Phonons; Silicon;

fLanguage

English

Publisher

ieee

Conference_Titel

Computational Electronics (IWCE), 2014 International Workshop on

Conference_Location

Paris

Type

conf

DOI

10.1109/IWCE.2014.6865830

Filename

6865830