Article (Scientific journals)
Valence band splitting in Cu2(Sn,Ge, Si)S3: effect on optical absorption spectra
De Wild, Jessica; Kalesaki, Efterpi; Wirtz, Ludger et al.
2017In Physica Status Solidi. Rapid Research Letters
Peer reviewed
 

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Keywords :
density functional theory; Cu2GeS3; Cu2SnS3; valence band splitting; optical absorption; photovoltaics
Abstract :
[en] We perform a detailed analysis of the valence band splitting (VBS) effect on the absorption spectra of monoclinic Cu2(Sn,Ge,Si)S3 combining theory and experiment. We cal- culate the imaginary part of the dielectric function for all three compounds using hybrid functionals and maximally lo- calized Wannier functions in remarkably dense k-meshes to ensure an accurate description of the low energy spectral regime. We find that the VBS will affect the absorption spectra of these materials leading to multiple absorption onsets. Our experimental spectra on Cu2(Sn,Ge)S3, analysed using both Tauc plots and inflection points, verify this prediction. A good agreement between theory and experiment in terms of VBS values is recorded.
Disciplines :
Physics
Author, co-author :
De Wild, Jessica ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Kalesaki, Efterpi ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Wirtz, Ludger ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Dale, Phillip ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
External co-authors :
yes
Language :
English
Title :
Valence band splitting in Cu2(Sn,Ge, Si)S3: effect on optical absorption spectra
Publication date :
2017
Journal title :
Physica Status Solidi. Rapid Research Letters
Peer reviewed :
Peer reviewed
FnR Project :
FNR5898466 - Earth Abundant Ternary Semiconductor For Thin Film Solar, 2013 (01/03/2014-28/02/2017) - Phillip Dale
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