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

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dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorMalitckaya, Maria
dc.contributor.authorKomsa, Hannu-Pekka
dc.contributor.authorHavu, Ville
dc.contributor.authorPuska, Martti J.
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.labElectronic properties of materialsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.date.accessioned2017-02-22T10:00:30Z
dc.date.available2017-02-22T10:00:30Z
dc.date.issued2017
dc.description.abstractPoint 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.en
dc.description.versionNon Peer revieweden
dc.format.extent1600353
dc.format.mimetypeapplication/pdfen
dc.identifier.citationMalitckaya, 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.en
dc.identifier.doi10.1002/aelm.201600353
dc.identifier.issn2199-160X (printed)
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/24662
dc.identifier.urnURN:NBN:fi:aalto-201702162409
dc.language.isoenen
dc.publisherWiley-Blackwellen
dc.relationinfo:eu-repo/grantAgreement/EU-Horizon 2020 project number 641004 Sharc25
dc.relation.ispartofseriesAdvanced Electronic Materialsen
dc.rights© 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).en
dc.rights.holderWiley-Blackwell
dc.subject.keywordCuInSe 2en
dc.subject.keywordsolar cellen
dc.subject.keywordnative point defectsen
dc.subject.keyworddensity functional theoryen
dc.subject.otherPhysicsen
dc.titleFirst-Principles Modeling of Point Defects and Complexes in Thin-Film Solar-Cell Absorber CuInSe2en
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.dcmitypetexten
dc.type.versionPost-printen
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