Regensburg 2019 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 45: Photovoltaics (joint session HL/CPP)

CPP 45.4: Talk

Wednesday, April 3, 2019, 15:45–16:00, H36

Intrinsic point defects in kesterite-type Cu₂ZnGeSe₄ compound semiconductors — •Daniel Fritsch¹ and Susan Schorr^1,2 — ¹Department Structure and Dynamics of Energy Materials, Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner-Platz 1, 14109 Berlin, Germany — ²Department of Geosciences, Freie Universität Berlin, Malteserstr. 74-100, 12249 Berlin, Germany

In recent years, kesterite-type compound semiconductors such as Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ (CZTSSe) received a lot of attention due to their possible application as absorber layers in low-cost thin-film solar cells. However, substituting Ge⁴⁺ for Sn⁴⁺ in CZTSSe kesterite-type absorber layers has been shown to improve the optoelectronic properties [1].

Here, we address the computational modelling of intrinsic point defects in kesterite-type Cu₂ZnGeSe₄ employing density functional theory together with the PBE and the more accurate hybrid functional HSE06. Details of the intrinsic defects’ characteristics will be discussed, as well as their influence on the electronic and optical properties.

This work made use of computational resources provided by the North-German Supercomputing Alliance (HLRN), and the Soroban and Dirac HPC facilities of the Freie Universität Berlin and the Helmholtz-Zentrum Berlin, respectively.

[1] R. Gunder, J. A. Márquez-Prieto, G. Gurieva, T. Unold, and S. Schorr, Cryst. Eng. Comm. 20, 1491 (2018).