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Cu3BiS3 as a potential photovoltaic absorber with high optical efficiency
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
2013 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 102, no 6, 062109- p.Article in journal (Refereed) Published
Abstract [en]

Cu3BiS3 is a potential photovoltaic material. Employing a first-principles approach, we calculate the structural, electronic, and optical properties of Cu3BiS3, and we demonstrate that Cu3BiS3 is an indirect band gap semiconductor in contrast to similar chalcogenide semiconductors. The fundamental band gap energy is estimated to be E-g approximate to 1.5-1.7 eV. The analysis reveals that Cu3BiS3 has a much stronger absorption coefficient (>10(5) cm(-1)) compared to other Cu-S based materials like CuInS2 and Cu2ZnSnS4. This is explained by the presence of localized Bi 6p states in the band gap region, generating a flat lowest conduction band.

Place, publisher, year, edition, pages
2013. Vol. 102, no 6, 062109- p.
Keyword [en]
Augmented-Wave Method, Film Solar-Cells, Thin-Films
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-119456DOI: 10.1063/1.4792751ISI: 000315053300040ScopusID: 2-s2.0-84874260695OAI: diva2:611239
Swedish Research Council

QC 20130315

Available from: 2013-03-15 Created: 2013-03-14 Last updated: 2013-03-15Bibliographically approved

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