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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, Skolan för industriell teknik och management (ITM), Materialvetenskap. University of Oslo, P. O. Box 1048 Blindern, Oslo, NO-0316, Norway.ORCID-id: 0000-0002-9050-5445
2018 (Engelska)Ingår i: Physica Status Solidi (a) applications and materials science, ISSN 1862-6300, E-ISSN 1862-6319, Vol. 215, nr 17, artikel-id 1700945Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
Wiley-VCH Verlagsgesellschaft, 2018. Vol. 215, nr 17, artikel-id 1700945
Nyckelord [en]
Cu2ZnSnS4 (CZTS), dielectric function, electronic structure, optical properties, solar cell materials
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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
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European Congress and Exhibition on Advanced Materials and Processes (Euromat), SEP 17-22, 2017, Thessaloniki, Greece
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QC 20181012

Tillgänglig från: 2018-10-12 Skapad: 2018-10-12 Senast uppdaterad: 2018-11-12Bibliografiskt granskad

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Persson, Clas

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