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Article

Calculation for High Pressure Behaviour of Potential Solar Cell Materials Cu2FeSnS4 and Cu2MnSnS4

1
Institut für Chemie und Biochemie, Freie Universität Berlin, Arnimallee 22, 14195 Berlin, Germany
2
Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623 Berlin, Germany
*
Author to whom correspondence should be addressed.
Academic Editor: Sławomir J. J. Grabowski
Crystals 2021, 11(2), 151; https://doi.org/10.3390/cryst11020151
Received: 8 January 2021 / Revised: 26 January 2021 / Accepted: 27 January 2021 / Published: 2 February 2021
(This article belongs to the Special Issue Molecular Modeling in Crystals)
Exploring alternatives to the Cu2ZnSnS4 kesterite solar cell absorber, we have calculated first principle enthalpies of different plausible structural models (kesterite, stannite, P4¯ and GeSb type) for Cu2FeSnS4 and Cu2MnSnS4 to identify low and high pressure phases. Due to the magnetic nature of Fe and Mn atoms we included a ferromagnetic (FM) and anti-ferromagnetic (AM) phase for each structural model. For Cu2FeSnS4 we predict the following transitions: P4¯ (AM) 16.3GPa GeSb type (AM) 23.0GPa GeSb type (FM). At the first transition the electronic structure changes from semi-conducting to metallic and remains metallic throughout the second transition. For Cu2MnSnS4, we predict a direct AM (kesterite) to FM (GeSb-type) transitions at somewhat lower pressure (12.1 GPa). The GeSb-type structure also shows metallic behaviour. View Full-Text
Keywords: DFT; magnetic materials; solar cell absorber; kesterite; high pressure DFT; magnetic materials; solar cell absorber; kesterite; high pressure
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MDPI and ACS Style

Küllmey, T.; González, M.; Heppke, E.M.; Paulus, B. Calculation for High Pressure Behaviour of Potential Solar Cell Materials Cu2FeSnS4 and Cu2MnSnS4. Crystals 2021, 11, 151. https://doi.org/10.3390/cryst11020151

AMA Style

Küllmey T, González M, Heppke EM, Paulus B. Calculation for High Pressure Behaviour of Potential Solar Cell Materials Cu2FeSnS4 and Cu2MnSnS4. Crystals. 2021; 11(2):151. https://doi.org/10.3390/cryst11020151

Chicago/Turabian Style

Küllmey, Tim; González, Miguel; Heppke, Eva M.; Paulus, Beate. 2021. "Calculation for High Pressure Behaviour of Potential Solar Cell Materials Cu2FeSnS4 and Cu2MnSnS4" Crystals 11, no. 2: 151. https://doi.org/10.3390/cryst11020151

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