Hybrid functional calculations on the Na and K impurities in substitutional and interstitial positions in Cu2ZnSnSe4

Ghorbani E, Kiss J, Mirhosseini H, Kühne TD, Felser C (2015)

Publication Type: Conference contribution

Publication year: 2015

Publisher: Institute of Electrical and Electronics Engineers Inc.

Conference Proceedings Title: 2015 IEEE 42nd Photovoltaic Specialist Conference, PVSC 2015

Event location: New Orleans, LA, USA

ISBN: 9781479979448

DOI: 10.1109/PVSC.2015.7356099

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.

Involved external institutions

Johannes Gutenberg-Universität Mainz (JGU) DE Germany (DE) Max-Planck-Institut für Chemische Physik fester Stoffe (MPI CPfS) / Max Planck Institute for Chemical Physics of Solids DE Germany (DE) Universität Paderborn DE Germany (DE)

How to cite

APA:

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 2015 IEEE 42nd Photovoltaic Specialist Conference, PVSC 2015. New Orleans, LA, USA: Institute of Electrical and Electronics Engineers Inc..

MLA:

Ghorbani, Elaheh, et al. "Hybrid functional calculations on the Na and K impurities in substitutional and interstitial positions in Cu2ZnSnSe4." Proceedings of the 42nd IEEE Photovoltaic Specialist Conference, PVSC 2015, New Orleans, LA, USA Institute of Electrical and Electronics Engineers Inc., 2015.

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