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*

*Tämän työn vastaava kirjoittaja

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

16 Sitaatiot (Scopus)
105 Lataukset (Pure)

Abstrakti

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.
AlkuperäiskieliEnglanti
Artikkeli1600353
Sivut1-9
JulkaisuAdvanced Electronic Materials
Vuosikerta3
Numero6
DOI - pysyväislinkit
TilaJulkaistu - 1 kesäkuuta 2017
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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