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Theoretical Study of Zn and Cd Interstitials and Substitutional Interstitials in CuInSe2 via 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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Felser,  Claudia
Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Kiss, J., Roma, G., & Felser, C. (2013). Theoretical Study of Zn and Cd Interstitials and Substitutional Interstitials in CuInSe2 via Hybrid Functional Calculations. 2013 IEEE 39th Photovoltaic Specialists Conference (PVSC), 1983-1986. doi:10.1109/PVSC.2013.6744860.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0023-D231-E
Abstract
We have investigated the formation of Zn and Cd interstitials in the CuInSe2 solar cell material via density-functional-theory (DFT) calculations by employing the HSE06 hybrid functional. The computed formation energies for Zn interstitials were in the range of 2.09-2.68 eV, and in the range of 2.04-2.25 eV for substitutional interstitials. In constrast, the formation energies of Cd interstitials and substitutional interstitials were between 1.85-2.75 eV and 2.41-2.64 eV, respectively. Thus, these results indicate, that Cd interstitials are more likely to be formed than Zn interstitials, and that in case of Zn inclusion into CuInSe2 Zn atoms will prefer to adopt substitutional interstitial arrangements.