First-principles analysis of the intermediate band in CuGa1-xFexS2

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Koskelo , J , Hashemi , J , Huotari , S & Hakala , M 2016 , ' First-principles analysis of the intermediate band in CuGa1-xFexS2 ' , Physical Review B , vol. 93 , no. 16 , 165204 . https://doi.org/10.1103/PhysRevB.93.165204

Title: First-principles analysis of the intermediate band in CuGa1-xFexS2
Author: Koskelo, J.; Hashemi, J.; Huotari, S.; Hakala, M.
Contributor: University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
Date: 2016-04-12
Language: eng
Number of pages: 5
Belongs to series: Physical Review B
ISSN: 2469-9950
URI: http://hdl.handle.net/10138/173359
Abstract: We present a comprehensive study of the electronic, magnetic, and optical properties of CuGa1-xFexS2, as a promising candidate for intermediate-band (IB) solar cells. We use hybrid exchange-correlation functional within the density functional theory framework, and show that Fe doping induces unoccupied states 1.6-1.9 eV above the valence band. The IBs significantly enhance the optical absorption in lower energy part of the spectrum. We find that at moderate n-type co-doping concentration, the added charge occupies part of the IB in the gap, but large concentrations lower the energy of the occupied IB toward the valence band. Moreover, we show that Fe impurities tend to cluster within the compound and they choose antiferromagnetic ordering. The findings can have a significant effect in understanding this material and help to synthesize more efficient IB solar cells.
Subject: SPECTRUM SOLAR ABSORPTION
OPTICAL-PROPERTIES
PHOTOVOLTAIC MATERIAL
CUGAS2
CHALCOPYRITE
CELLS
EFFICIENCY
SEMICONDUCTOR
CRYSTALS
114 Physical sciences
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