Berlin 2012 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 27: Photovoltaics: Innovative Material Systems

HL 27.1: Talk

Tuesday, March 27, 2012, 09:30–09:45, ER 270

Iron based photovoltaic devices: FeSi₂ and FeS₂ from first principles — •Timo Schena, Pengxiang Xu, Gustav Bihlmayer, Markus Betzinger, Martin Schlipf, Christoph Friedrich, and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich & JARA, D-52425 Jülich, Germany

Photovoltaic devices are one of the most attractive power supplies for the future. To expand their proliferation and guarantee long-term power supply, we explore the possibility to move away from CdTe or In-based cells by researching solar cells from abundant materials as, for example, Fe, Si, S, Zr, Cu.

In this talk we present first-principles results for the electronic structure of the semiconductors β-FeSi₂ and the pyrite structure of FeS₂. The calculations have been performed with the FLEUR code [www.flapw.de], based on density-functional theory using a full-potential linearized augmented-plane-wave basis set. The bulk structure is examined with different exchange-correlation functionals (LDA, PBE, HSE, PBE0, EXX), also including a one-shot GW calculation, carried out with the SPEX code, for describing quasi-particle energies, from which the dielectric function can be extracted. To determine the most stable surface configurations for future calculations, various surfaces of different crystallographic orientations and terminations are compared in energy. We gratefully acknowledge funding from BMBF of the NADNuM project 03SF0402A.