Regensburg 2019 – wissenschaftliches Programm
HL 34.4: Vortrag
Mittwoch, 3. April 2019, 15:45–16:00, H36
Intrinsic point defects in kesterite-type Cu2ZnGeSe4 compound semiconductors — •Daniel Fritsch1 and Susan Schorr1,2 — 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 .
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.
 R. Gunder, J. A. Márquez-Prieto, G. Gurieva, T. Unold, and S. Schorr, Cryst. Eng. Comm. 20, 1491 (2018).