Kesterite Thin‐Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4 |
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| Authors: | Aron Walsh Shiyou Chen Su‐Huai Wei Xin‐Gao Gong |
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| Affiliation: | 1. Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK;2. Key Laboratory for Computational Physical Sciences (MOE), Fudan University, Shanghai 200433, China;3. Surface Physics Laboratory, Fudan University, Shanghai 200433, China;4. Key Laboratory of Polar Materials and Devices (MOE), East China Normal University, Shanghai 200241, China;5. National Renewable Energy Laboratory, Golden, Colorado 80401, USA |
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| Abstract: | Quaternary semiconducting materials based on the kesterite (A2BCX4) mineral structure are the most promising candidates to overtake the current generation of light‐absorbing materials for thin‐film solar cells. Cu2ZnSnS4 (CZTS), Cu2ZnSnSe4 (CZTSe) and their alloy Cu2ZnSn(Se,S)4 consist of abundant, low‐cost and non‐toxic elements, unlike current CdTe and Cu(In,Ga)Se2 based technologies. Zinc‐blende related structures are formed by quaternary compounds, but the complexity associated with the multi‐component system introduces difficulties in material growth, characterization, and application. First‐principles electronic structure simulations, performed over the past five years, that address the structural, electronic, and defect properties of this family of compounds are reviewed. Initial predictions of the bandgaps and crystal structures have recently been verified experimentally. The calculations highlight the role of atomic disorder on the cation sub‐lattice, as well as phase separation of Cu2ZnSnS4 into ZnS and CuSnS3, on the material performance for light‐to‐electricity conversion in photovoltaic devices. Finally, the current grand challenges for materials modeling of thin‐film solar cells are highlighted. |
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| Keywords: | alloys density functional theory lattice defects photovoltaics semiconductors |
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