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Optical Properties of Cu2ZnSn(SxSe1-x)(4) by First-Principles Calculations
Univ Oslo, Ctr Mat Sci & Nanotechnol, POB 1048 Blindern, NO-0316 Oslo, Norway..
Univ Oslo, Ctr Mat Sci & Nanotechnol, POB 1048 Blindern, NO-0316 Oslo, Norway..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. University of Oslo, P. O. Box 1048 Blindern, Oslo, NO-0316, Norway.ORCID iD: 0000-0002-9050-5445
2018 (English)In: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 215, no 17, article id 1700945Article in journal (Refereed) Published
Abstract [en]

Structural, electronic, and optical properties of Cu2ZnSn(SxSe1-x)(4) semiconductors are studied theoretically for different concentration of S and Se anions. The optical properties are calculated at three levels of theory, in the generalized gradient approximation (GGA), meta-GGA, and with a hybrid functional. The GGA and meta-GGA calculations are corrected with an on-site Coulomb U-d term. Lattice constants, dielectric constants, and band-gaps are found to vary almost linearly with the concentration of S. The authors also show that a dense sampling of the Brillouin zone is required to accurately account for the shape of the dielectric function, which is hard to attain with hybrid functionals. This issue is resolved with a recently developed kp based interpolation scheme, which allows us to compare results of the hybrid functional calculations on an equal footing with the GGA and meta-GGA results. We find that the hybrid functionals provide the overall best agreement with the experimental dielectric function.

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2018. Vol. 215, no 17, article id 1700945
Keywords [en]
Cu2ZnSnS4 (CZTS), dielectric function, electronic structure, optical properties, solar cell materials
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-235887DOI: 10.1002/pssa.201700945ISI: 000444080000002Scopus ID: 2-s2.0-85052986822OAI: oai:DiVA.org:kth-235887DiVA, id: diva2:1255441
Conference
European Congress and Exhibition on Advanced Materials and Processes (Euromat), SEP 17-22, 2017, Thessaloniki, Greece
Note

QC 20181012

Available from: 2018-10-12 Created: 2018-10-12 Last updated: 2018-11-12Bibliographically approved

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Persson, Clas

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