Atomistic simulation of the electronic transport in organic nanostructures: electron-phonon and electron-electron interactions

Author

Pecchia, A. ; Gagliardi, A. ; Di Carlo, A. ; Niehaus, T. ; Frauenheim, T. ; Lugli, P.

Author_Institution

Dip. di Ingegneria Elettronica, Univ. di Roma Tor Vergata, Italy

fYear

2004

fDate

24-27 Oct. 2004

Firstpage

104

Lastpage

105

Abstract

This paper show a novel implementation of the GW correction applied to DFTB method and show its applications to molecular systems sandwiched in-between electrodes to obtain a first-principle correction of the electron-electron interaction energy. The resulting self-energy is used to correct the system GF and to obtain a correction of the tunneling current, behind DFT.

Keywords

Green´s function methods; density functional theory; electron-electron interactions; electron-phonon interactions; nanostructured materials; organic semiconductors; DFTB method; GW correction; atomistic simulation; electron-electron interactions; electron-phonon interactions; electronic transport; first-principle correction; molecular systems; organic nanostructures; sandwiched in-between electrodes; tunneling current; Electrons; Green function; Phonons;

fLanguage

English

Publisher

ieee

Conference_Titel

Computational Electronics, 2004. IWCE-10 2004. Abstracts. 10th International Workshop on

Conference_Location

West Lafayette, IN, USA

Print_ISBN

0-7803-8649-3

Type

conf

DOI

10.1109/IWCE.2004.1407346

Filename

1407346

Link To Document

https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=2801222