Regensburg 2016 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 29: Hybrid and Perovskite Photovoltaics II (Joint session of CPP, DS and HL, organized by CPP)
HL 29.8: Vortrag
Dienstag, 8. März 2016, 12:45–13:00, H37
Stability and electronic properties of novel perovskites for photovoltaics from high-throughput ab initio calculations — •Sabine Körbel1,2, Miguel A L Marques2,3, and Silvana Botti1,2 — 1Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany — 2Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, F-69622 Villeurbanne Cedex, France — 3Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany
Using a high-throughput approach based on density functional theory, we perform an extensive search for stable ABX3 perovskites, where X is a non-metallic anion and A and B are cations spanning the largest portion of the periodic table. Our search is motivated by the necessity to improve the thermodynamic stability of hybrid organo-metal halide perovskite absorbers. We calculate the ternary phase diagram for each composition and we discuss the thermodynamic stability of the perovskite phases. We find a large number of ABX3 perovskites which are still absent from databases, and which are stable with respect to decomposition into known ternary, binary or elementary phases. For these structures, we then calculate electronic band gaps, hole effective masses, and the spontaneous ferroelectric polarization as relevant material properties for an application as photovoltaic absorbers. We find several novel perovskites which exhibit promising properties for photovoltaic applications. Based on our findings, we discuss possible strategies to improve the thermodynamic stability of perovskite absorbers.