Theoretical study of Zn and Cd interstitials and substitutional interstitials in CuInSe2 via hybrid functional calculations

Kiss J, Roma G, Felser C (2013)

Publication Type: Conference contribution

Publication year: 2013

Journal

Conference Record of the IEEE Photovoltaic Specialists Conference Institute of Electrical and Electronics Engineers

Publisher: Institute of Electrical and Electronics Engineers Inc.

Pages Range: 1983-1986

Conference Proceedings Title: Conference Record of the IEEE Photovoltaic Specialists Conference

Event location: USA

ISBN: 9781479932993

DOI: 10.1109/PVSC.2013.6744860

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 e V, 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. © 2013 IEEE.

Involved external institutions

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

How to cite

APA:

Kiss, J., Roma, G., & Felser, C. (2013). Theoretical study of Zn and Cd interstitials and substitutional interstitials in CuInSe2 via hybrid functional calculations. In Conference Record of the IEEE Photovoltaic Specialists Conference (pp. 1983-1986). USA: Institute of Electrical and Electronics Engineers Inc..

MLA:

Kiss, Janos, Guido Roma, and Claudia Felser. "Theoretical study of Zn and Cd interstitials and substitutional interstitials in CuInSe2 via hybrid functional calculations." Proceedings of the 39th IEEE Photovoltaic Specialists Conference, PVSC 2013, USA Institute of Electrical and Electronics Engineers Inc., 2013. 1983-1986.

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