Change search
ReferencesLink to record
Permanent link

Direct link
Stability of the bandgap in Cu-poor CuInSe2
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: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 24, no 45, 455503- p.Article in journal (Refereed) Published
Abstract [en]

Recent photoluminescence studies report that the bandgap energy E-g approximate to 1.0 eV of CuInSe2 is stable for Cu-poor compounds [Cu]/[In] < 1, despite the fact that Cu vacancies and (In-Cu + 2V(Cu)) complexes increase the energy gap. In this work, the impact on E-g due to the presence of native defects is analyzed using a screened hybrid density functional approach. We demonstrate that the formation energy of neutral (Cu-In + In-Cu) anti-site dimers decreases for CuInSe2 compounds when [Cu]/[In] decreases. This is explained in terms of the octet rule for the Se atoms next to the (In-Cu + 2V(Cu)) defects. As a consequence, Cu-poor CuInSe2 involves the large [(In-Cu + 2V(Cu)) + (Cu-In + In-Cu)] complexes where the anti-site defects stabilize E-g, in agreement with experimental findings.

Place, publisher, year, edition, pages
2012. Vol. 24, no 45, 455503- p.
Keyword [en]
Point-Defects, Semiconductors
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-107068DOI: 10.1088/0953-8984/24/45/455503ISI: 000310571800010ScopusID: 2-s2.0-84867967049OAI: diva2:575012
Swedish Research Council

QC 20121207

Available from: 2012-12-07 Created: 2012-12-06 Last updated: 2012-12-07Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Huang, DanPersson, Clas
By organisation
Materials Science and EngineeringApplied Material Physics
In the same journal
Journal of Physics: Condensed Matter
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 18 hits
ReferencesLink to record
Permanent link

Direct link