Alkali Postdeposition Treatment-Induced Changes of the Chemical and Electronic Structure of Cu(In,Ga)Se2 Thin-Film Solar Cell Absorbers

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dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorMalitckaya, Maria
dc.contributor.authorKunze, Thomas
dc.contributor.authorKomsa, Hannu Pekka
dc.contributor.authorHavu, Ville
dc.contributor.authorHandick, Evelyn
dc.contributor.authorWilks, Regan G.
dc.contributor.authorBär, Marcus
dc.contributor.authorPuska, Martti J.
dc.contributor.departmentDepartment of Applied Physics
dc.contributor.departmentHelmholtz Centre Berlin for Materials and Energy
dc.date.accessioned2019-02-25T08:53:20Z
dc.date.available2019-02-25T08:53:20Z
dc.date.issued2019-01-23
dc.description| openaire: EC/H2020/641004/EU//Sharc25
dc.description.abstractThe effects of alkali postdeposition treatment (PDT) on the valence band structure of Cu(In,Ga)Se2 (CIGSe) thin-film solar cell absorbers are addressed from a first-principles perspective. In detail, experimentally derived hard X-ray photoelectron spectroscopy (HAXPES) data [ Handick, E.; et al. ACS Appl. Mater. Interfaces 2015, 7, 27414-27420 ] of the valence band structure of alkali-free and NaF/KF-PDT CIGSe are directly compared and fit by calculated density of states (DOS) of CuInSe2, its Cu-deficient counterpart CuIn5Se8, and different potentially formed secondary phases, such as KInSe2, InSe, and In2Se3. The DOSs are based on first-principles electronic structure calculations and weighted according to element-, symmetry-, and energy-dependent photoionization cross sections for the comparison to experimental data. The HAXPES spectra were recorded using photon energies ranging from 2 to 8 keV, allowing extraction of information from different sample depths. The analysis of the alkali-free CIGSe valence band structure reveals that it can best be described by a mixture of the DOS of CuInSe2 and CuIn5Se8, resulting in a stoichiometry slightly more Cu-rich than that of CuIn3Se5. The NaF/KF-PDT-induced changes in the HAXPES spectra for different alkali exposures are best reproduced by additional contributions from KInSe2, with some indications that the formation of a pronounced K-In-Se-type surface species might crucially depend on the amount of K available during PDT.en
dc.description.versionPeer revieweden
dc.format.extent10
dc.format.extent3024-3033
dc.format.mimetypeapplication/pdf
dc.identifier.citationMalitckaya , M , Kunze , T , Komsa , H P , Havu , V , Handick , E , Wilks , R G , Bär , M & Puska , M J 2019 , ' Alkali Postdeposition Treatment-Induced Changes of the Chemical and Electronic Structure of Cu(In,Ga)Se 2 Thin-Film Solar Cell Absorbers : A First-Principle Perspective ' , ACS Applied Materials and Interfaces , vol. 11 , no. 3 , pp. 3024-3033 . https://doi.org/10.1021/acsami.8b18216en
dc.identifier.doi10.1021/acsami.8b18216
dc.identifier.issn1944-8244
dc.identifier.issn1944-8252
dc.identifier.otherPURE UUID: cb6dcaf3-fe48-4cf5-9a4e-93157015c3ad
dc.identifier.otherPURE ITEMURL: https://research.aalto.fi/en/publications/cb6dcaf3-fe48-4cf5-9a4e-93157015c3ad
dc.identifier.otherPURE LINK: http://www.scopus.com/inward/record.url?scp=85060008502&partnerID=8YFLogxK
dc.identifier.otherPURE FILEURL: https://research.aalto.fi/files/31627241/acsami.8b18216.pdf
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/36889
dc.identifier.urnURN:NBN:fi:aalto-201902252046
dc.language.isoenen
dc.publisherAMER CHEMICAL SOC
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/641004/EU//Sharc25
dc.relation.ispartofseriesACS Applied Materials and Interfacesen
dc.relation.ispartofseriesVolume 11, issue 3en
dc.rightsopenAccessen
dc.subject.keywordchalcopyrite thin-film solar cells
dc.subject.keywordDFT
dc.subject.keywordHAXPES
dc.subject.keywordKF-PDT
dc.subject.keywordKInSe
dc.titleAlkali Postdeposition Treatment-Induced Changes of the Chemical and Electronic Structure of Cu(In,Ga)Se2 Thin-Film Solar Cell Absorbersen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.versionpublishedVersion
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