Regensburg 2013 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 23: Focus Session: Thin Film Photovoltaic Materials and Solar Cells II
DS 23.4: Vortrag
Mittwoch, 13. März 2013, 15:30–15:45, H8
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 with and without surface passivation. We also study the electronic structure of bulk β -FeSi2 including recently observed stacking faults.
By comparing surface energies, the most stable orientations are determined for different terminations among different orientations. Detailed electronic structure calculations show that surface states originating from Fe play an important role and might determine the photovoltaic properties. For selected systems, we present the effects of passivation on the electronic structure and study how the bandgap is affected by stacking faults found in β -FeSi2. Our results furthermore indicate that anti-ferrimagnetic ordering exists for Fe-terminated surfaces.
This work is supported by BMBF under project Nr. 03SF0402A (NADNuM).
[1] www.flapw.de