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Cation vacancies in the alloy compounds of Cu2ZnSn(S1-xSex)(4) and CuIn(S1-xSex)(2)
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-9050-5445
2013 (English)In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 535, 318-321 p.Article in journal (Refereed) Published
Abstract [en]

The present work analyzes theoretically the formation energy of the cation vacancies V-Cu, V-In, V-Zn, and V-Sn in Cu2ZnSn(S1-xSex)(4) and CuIn(S1-xSex)(2) alloy compounds. An atomistic first-principles study is carried out by employing a generalized gradient approximation and a hybrid functional approach within the density functional theory, using the supercell approach to model the alloy compositions x = 0.00, 0.25, 0.50, 0.75, and 1.00. We find that the Cu vacancy is the most dominant cation vacancy with the lowest formation energy Delta H-f. The formation energy of V-Cu is very similar in both types of alloy compounds, while the formation energy of V-In in CuIn(S1-xSex)(2) is roughly the average value of the formation energies of V-Zn and V-Sn in Cu2ZnSn(S1-xSex)(4). Moreover, we find that the vacancy formation energies are larger in the S-rich compounds compared with the corresponding vacancies in the Se-rich compounds. The results suggest that the concentration of especially V-Cu can, to some extent, be controlled by anion alloying.

Place, publisher, year, edition, pages
2013. Vol. 535, 318-321 p.
Keyword [en]
CuInS2, CuInSe2, Cu2ZnSnS4, Cu2ZnSnSe4, Solar cells, Vacancies, Formation energy, Density functional theory
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-124465DOI: 10.1016/j.tsf.2012.11.063ISI: 000318973600071Scopus ID: 2-s2.0-84878168820OAI: oai:DiVA.org:kth-124465DiVA: diva2:636150
Conference
Symposium B on Thin Film Chalcogenide Photovoltaic Materials of the 11th E-MRS Spring Meetings, MAY, 2012, Strasbourg, FRANCE
Note

QC 20130709

Available from: 2013-07-09 Created: 2013-07-05 Last updated: 2017-12-06Bibliographically approved

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