First-principles study of Cu(2)ZnSnS(4) and the related band offsets for photovoltaic applications
- Author(s)
- Akihiro Nagoya, Ryoji Asahi, Georg Kresse
- Abstract
First-principles calculations of the band offsets between Cu(2)ZnSnS(4) (CZTS) and XS (X = Cd, Zn) are performed. While the interface dipole contribution for the band offsets is calculated using the Perdew-Burke-Ernzerhof functional, the Heyd-Scuseria-Ernzerhof hybrid functional is employed to introduce the quasiparticle corrections to the band offsets. The calculated conduction band offset between CZTS and CdS is 0.2 eV, validating CdS for the buffer layer of the CZTS solar cell. The small conduction band offset stems from the band gap narrowing of CdS under the interface strain caused by the lattice misfit with CZTS. A large valence band offset over 0.9 eV between CZTS and ZnS indicates that precipitated ZnS is regarded as an inactive insulator phase in CZTS absorbers.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Toyota Central R&D Labs., Inc.
- Journal
- Journal of Physics: Condensed Matter
- Volume
- 23
- No. of pages
- 6
- ISSN
- 0953-8984
- DOI
- https://doi.org/10.1088/0953-8984/23/40/404203
- Publication date
- 2011
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Sustainable Development Goals
- SDG 7 - Affordable and Clean Energy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/firstprinciples-study-of-cu2znsns4-and-the-related-band-offsets-for-photovoltaic-applications(3a135010-31ed-4f97-afa2-d19aac47a7ed).html