Berlin 2015 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 47: Frontiers of electronic structure theory: Organics and materials
HL 47.6: Talk
Wednesday, March 18, 2015, 12:00–12:15, MA 004
High-throughput Screening of Perovskite Oxides and Related Compounds for Light Harvesting Applications — •Ivano E. Castelli1, Nicola Marzari1, Kristian S. Thygesen2, and Karsten W. Jacobsen2 — 1Theory and Simulation of Materials, and EPFL National Center for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Lausanne, Switzerland — 2Center for Atomic-scale Materials Design, Technical University of Denmark, Kgs. Lyngby, Denmark
Solar energy harvesting in a photoelectrochemical (PEC) cell, where water is split into hydrogen and oxygen, is an attractive and renewable contribution to our global needs of increasing energy demand and storage. We explore the possibility of identifying novel photocatalysts for PECs with the use of high-throughput quantum mechanical simulations. We devise inexpensive approaches to calculate systematically the structural and electronic properties of 19000 cubic ABX3 perovskites, obtained by combining 52 possible metals as A- or B- cations, together with oxygen, nitrogen, sulfur and fluorine as anions. Using the screening criteria of stability and bandgap, 20 promising materials have been identified for visible-light harvesting [1]. The problem of corrosion has been addressed, determining the Pourbaix diagrams of the candidates through a combination of experimental and computational data [2]. We also suggest a handful of lower symmetry layered and rare-earth perovskites for further theoretical and experimental investigation. References: [1] I. E. Castelli et al., Energy Environ. Sci. 5, 9034 (2012). [2] I. E. Castelli et al., Topics in Catalysis 57, 265 (2014).