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Hybrid Functional Calculations on the Na and K Impurities in Substitutional and Interstitial Positions in Cu2ZnSnSe4

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Kiss,  Janos
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., Kühne, T. D., & Felser, C. (2015). Hybrid Functional Calculations on the Na and K Impurities in Substitutional and Interstitial Positions in Cu2ZnSnSe4. In 42nd IEEE Photovoltaic Specialist Conference (PVSC), Date 14-19 June 2015 (pp. 1-3).


Cite as: https://hdl.handle.net/11858/00-001M-0000-002A-0990-2
Abstract
We studied the energetics, atomic and electronic structure of Na and K extrinsic defects in Cu2ZnSnSe4 by ab initio calculations using the HSE06 hybrid functional. Our results show that (i) among all substitutional positions, the Cu-site is the most favorable position for both Na and K. (ii) The tetrahedrally coordinated interstitial site has a lower formation energy than the octahedrally coordinated interstitial site. (iii) Based on the band structure calculations we can conclude, Se-related defects lead to the formation of defect states within the band gap.