Berlin 2015 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 10: Organic Electronics and Photovoltaics (organized by DS)
TT 10.2: Vortrag
Montag, 16. März 2015, 09:45–10:00, H 2032
Grain boundaries in CuInSe2 and CuGaSe2 solar cell materials: New insights from hybrid functional calculations — Hossein Mirhosseini, •Janos Kiss, and Claudia Felser — Max Planck Institute for Chemical Physics of Solids, Dresden, Germany.
Polycrystalline thin-film solar cells based on CuIn1−xGaxSe (CIGSe) are an economically viable alternative to the Si based technology. During the deposition of the polycrystalline light absorber layer grain boundaries (GBs) are formed in the CIGSe material, and the effect of these GBs upon the structural and electronic properties of the thin-film solar cells are not yet fully understood. Different atomic structures of the GBs in CIGSe have been reported experimentally. The outcomes of the theretical calculations, however, are diverse and sometimes inconsistent due to the limitation of the functionals, which fail to properly describe the band gap of thin film solar cell materials. Employing a state of the art method using the HSE hybrid functional, which is known to predict the atomic and electronic structure of solar cell materials rather well, we have looked at the behavior and properties of GBs in CuInSe2 and CuGaSe2. In the framework of our investigation, we have studied the atomic relaxation and electronic structure of various GBs and also considered the effect of the impurity segregation close to the GBs.