Berlin 2012 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

HL: Fachverband Halbleiterphysik

HL 72: Poster Session: Si-based Photovoltaics / Inorganic Photovoltaics / Structure and Transport in Organic Photovoltaics / Organic Semiconductors

HL 72.8: Poster

Mittwoch, 28. März 2012, 16:00–19:00, Poster D

First-principles electronic structure of β-FeSi₂ and FeS₂ surfaces — •Pengxiang Xu, Timo Schena, Stefan Blügel, and Gustav Bihlmayer — Peter Grünberg Institut & Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Applying density functional theory in the framework of the full potential linearized augmented plane-wave (FLAPW) method FLEUR [1], we investigate the electronic structure of potential future photovoltaic materials, β -FeSi₂ and FeS₂, for selected surface orientations and terminations. Surface passivation has become an essential factor for translating high-efficiency solar cell concepts into industrial production schemes due to trapping of charge carriers in surface states at the passivated surface layer.

We study the atomic and electronic structure of β -FeSi₂ and FeS₂ thin films for (001) and (100) orientations with different terminations. The most stable orientations are determined by comparing their cohesive energy. Detailed electronic structure calculations show that surface states originating from Fe play an important role and might determine their photovoltaic properties. The effects of passivation on the electronic structure are also presented.

This work is supported by BMBF under project Nr. 03SF0402A (NADNuM).

[1] www.flapw.de