Density functional theory study of ordered defect Cu-(In,Ga)-Se compounds
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
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.
ordered defect compounds, CuIn1-xGaxSe2, density functional theory, optical properties
IdentifiersURN: urn:nbn:se:kth:diva-100797DOI: 10.1002/pssc.201100671ISI: 000306479300021ScopusID: 2-s2.0-84863993276OAI: oai:DiVA.org:kth-100797DiVA: diva2:545043
16th International Semiconducting and Insulating Materials Conference (SIMC-XVI), JUN 19-23, 2011, Stockholm, Sweden
QC 201208172012-08-172012-08-172012-08-17Bibliographically approved