Regensburg 2016 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 2: Fundamentals of Hybrid and Perovskite Photovoltaics
(Joint symposium of CPP, DF, DS and HL, organized by CPP)

DS 2.5: Hauptvortrag

Montag, 7. März 2016, 11:45–12:15, H1

Computational screening of perovskite solar energy materials — •Karsten W. Jacobsen — CAMD, Dept. of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark

In the talk I shall describe computational efforts to idenfity new materials for efficient light absorption with particular focus on materials in the perovskite structure and water splitting. The materials have to obey a number of criteria in order to work for light absorption and water splitting depending on the particular design of the device. We consider in particular stability, appropriate bandgap and bandstructure for visible light absorption, and an adequate line-up of band edges to the water redox potential. We also identify descriptors to determine defect-sensitivity of the materials.

We have considered several classes of materials with most emphasis on the cubic perovskite structure and derivatives like double perovskites and layered perovskites (Ruddlesden-Popper and Dion-Jacobson phases) with anions O, N, F, or S. Also a range of Sn and Pb based organic and inorganic perovskites have been considered with different combinations of the anions I, Br, and Cl. The possibilities of band gap tuning using atomic-level heterostructures or strain will also be touched upon.

I shall finally mention presently available open databases of relevance for energy materials including the Computational Materials Repository (https://cmr.fysik.dtu.dk) where the discussed data are made publicly available.