First-Principles Modeling of Point Defects and Complexes in Thin-Film Solar-Cell Absorber CuInSe2
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© 2017 Wiley-Blackwell. This is a post-print/author accepted version of the following article: Malitckaya, Maria & Komsa, Hannu-Pekka & Havu, Ville & Puska, Martti J. 2017. First-Principles Modeling of Point Defects and Complexes in Thin-Film Solar-Cell Absorber CuInSe2. Advanced Electronic Materials. 1600353. ISSN 2199-160X (printed). DOI: 10.1002/aelm.201600353, which has been published in final form at http://onlinelibrary.wiley.com/doi/10.1002/aelm.201600353/abstract. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving (http://olabout.wiley.com/WileyCDA/Section/id-828039.html#terms).
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2017
Major/Subject
Mcode
Degree programme
Language
en
Pages
1600353
Series
Advanced Electronic Materials
Abstract
Point defects and complexes may affect significantly physical, optical, and electrical properties of semiconductors. The Cu(In,Ga)Se2 (CIGSe) alloy is an absorber material for low-cost thin-film solar cells. Several recently published computational investigations show contradicting results for important point defects such as copper antisite substituting indium (CuIn), indium vacancy (VIn), and complexes of point defects in CuInSe2. In the present work we study effects of the most important computational parameters especially on the formation energies of point defects. Moreover, related to defect identification by the help of their calculated properties we discuss possible explanations for the three acceptors, which occur in photoluminescence measurements of Cu-rich samples. [S. Siebentritt et al., Progress in Photovoltaics: Research and Applications 2010, 18, 390, S. Siebentritt et al., Physica Status Solidi (c) 2004, 1, 2304.] Finally, new insight into comparison between theoretical and experimental results is presented in the case of varying chemical potentials and of formation of secondary phases.Description
Keywords
CuInSe 2, solar cell, native point defects, density functional theory
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Citation
Malitckaya, Maria & Komsa, Hannu-Pekka & Havu, Ville & Puska, Martti J. 2017. First-Principles Modeling of Point Defects and Complexes in Thin-Film Solar-Cell Absorber CuInSe2. Advanced Electronic Materials. 1600353. ISSN 2199-160X (printed). DOI: 10.1002/aelm.201600353.
