First-Principles Modeling of Point Defects and Complexes in Thin-Film Solar-Cell Absorber CuInSe2

Maria Malitckaya, Hannu Pekka Komsa, Ville Havu, Martti J. Puska*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

30 Citations (Scopus)
132 Downloads (Pure)


Point defects and complexes may affect significantly physical, optical, and electrical properties of semiconductors. The Cu(In,Ga)Se2 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 effects of the most important computational parameters are studied especially on the formation energies of point defects. Moreover, related to defect identification by the help of their calculated properties possible explanations are discussed for the three acceptors, occuring in photoluminescence measurements of Cu-rich samples. 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.
Original languageEnglish
Article number1600353
Pages (from-to)1-9
JournalAdvanced Electronic Materials
Issue number6
Publication statusPublished - 1 Jun 2017
MoE publication typeA1 Journal article-refereed


  • CuInSe
  • density functional theory
  • native point defects
  • solar cells


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