Kesterite semiconductors, derived from the mineral Cu2(Zn,Fe)SnS4, adopt superstructures of the zincblende archetype. This family of semiconductors is chemically flexible with the possibility to tune the physical properties over a large range by modifying the chemical composition, while preserving the same structural backbone. In the simplest case, three metals (e.g. Cu, Zn and Sn) occupy the cation sublattice, which gives rise to a range of competing orderings (polymorphs) and the possibility for order–disorder transitions. The rich physics of the sulphide, selenide, and mixed-anion materials make them attractive for computer simulations in order to provide deeper insights and to direct experiments to the most promising material combinations and processing regimes. This topical review assesses the status of first-principles electronic structure calculations, optical modelling, and photovoltaic device simulations of kesterite semiconductors. Recent progress is discussed, and immediate challenges are outlined, in particular towards overcoming the voltage deficit in Cu2ZnSnS4 and Cu2ZnSnSe4 solar cells.
Bibliographical noteFunding Information:
A W thanks Su-Huai Wei for introducing him to kesterite semiconductors, and all group members that have been involved in the journey including Adam Jackson, Suzy Wallace, Jarvist Frost, Jonathan Skelton, Sunghyun Kim, and Jisang Park. The authors would also like to thank Edgardo Saucedo for bringing together this team of authors. Our research has been funded by the EU Horizon2020 Framework (STARCELL, Grant No. 720907) and the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT)(No. 2018R1C1B6008728).
S L greatly thanks Dr Donghwan Kim for his life-long guidance and acknowledges CSRC for the support.
M C acknowledges PRO-SNI support from the University of Guadalajara. Z J acknowledges the TecnioSPring Plus program from the Catalonia region and the European Marie Curie Program.
We thank the Research Council of Norway (projects 243642, 221469, and 251131) as well as the Swedish Foundation for Strategic Research for financial support. We acknowledge the access to high-performance computer resources provided through NOTUR in Norway and SNIC in Sweden. M K thanks Dr. B C Mohanti at Thapar Institute for valuable discussions on the experimental challenges.
© 2019 The Author(s). Published by IOP Publishing Ltd.
- Device modelling
- Kesterite solar cells
- Material modelling