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Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations

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Kiss,  Janos
Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Mirhosseini,  Hossein
Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Felser,  Claudia
Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Ghorbani, E., Kiss, J., Mirhosseini, H., Schmidt, M., Windeln, J., Kuehne, T. D., et al. (2016). Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations. The Journal of Physical Chemistry C, 120(4), 2064-2069. doi:10.1021/acs.jpcc.5b11022.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0029-D380-B
Abstract
We have performed density functional theory calculations using the HSE06 hybrid functional to investigate the energetics, atomic, and electronic structure of intrinsic defects as well as Na and K impurities in the kesterite structure of the Cu2ZnSnSe4 (CZTSe) solar cell material. We found that both Na and K atoms prefer to be incorporated into this material as substitutional defects in the Cu sublattice. At this site highly stable (Na-Na), (K-K), and (Na-K) dumbbells can form. While Na interstitial defects are stable in CZTSe, the formation of K interstitial defects is unlikely. In general, the calculated formation energies for Na-related defects are always lower compared to their K-related counterparts. On the basis of thermodynamic charge transition level calculations, we can conclude that the external defects are harmless except Na-sn and K-sn. These defects induce gap states that might be detrimental for the device performance.