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Density functional theory study of ordered defect Cu-(In,Ga)-Se compounds
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-9050-5445
2012 (English)In: Physica Status Solidi. C, Current topics in solid state physics, ISSN 1610-1634, E-ISSN 1610-1642, Vol. 9, no 7, 1600-1603 p.Article in journal (Refereed) Published
Abstract [en]

CuIn1-xGaxSe2 is used as absorber material in thin-film photovoltaics. Presence of defect arrays of 2V(Cu)(-) + X-Cu(2+) complexes (X = In or Ga) in the material results in the formation of ordered defect phases, like for instance Cu(In1-xGax)(3)Se-5 and Cu(In1-xGax)(5)Se-8. An understanding of these defects phases is of considerably importance since they can strongly affect the performance of the solar cell. Density functional theory calculation with a hybrid functional is carried out to study the electronic structures and optical properties of these ordered defect phases. Fundamental properties, such as the band bowing, the band alignment and the absorption coefficients, are presented, and their dependence on material composition is discussed.

Place, publisher, year, edition, pages
2012. Vol. 9, no 7, 1600-1603 p.
Keyword [en]
ordered defect compounds, CuIn1-xGaxSe2, density functional theory, optical properties
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-100797DOI: 10.1002/pssc.201100671ISI: 000306479300021Scopus ID: 2-s2.0-84863993276OAI: oai:DiVA.org:kth-100797DiVA: diva2:545043
Conference
16th International Semiconducting and Insulating Materials Conference (SIMC-XVI), JUN 19-23, 2011, Stockholm, Sweden
Note
QC 20120817Available from: 2012-08-17 Created: 2012-08-17 Last updated: 2017-12-07Bibliographically approved

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Persson, Clas

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