New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

Ivano Eligio Castelli, Falco Hüser, Mohnish Pandey, Hong Li, Kristian Sommer Thygesen, Brian Seger, Anubhav Jain, Kristin A. Persson, Gerbrand Ceder, Karsten Wedel Jacobsen

Research output: Contribution to journalJournal articleResearchpeer-review


Electronic bandgap calculations are presented for 2400 experimentally known materials from the Materials Project database and the bandgaps, obtained with different types of functionals within density functional theory and (partial) self-consistent GW approximation, are compared for 20 randomly chosen compounds forming an unconventional set of ternary and quaternary materials. It is shown that the computationally cheap GLLB-SC potential gives results in good agreement (around 15%) with the more advanced and demanding eigenvalue-self-consistent GW. This allows for a high-throughput screening of materials for different applications where the bandgaps are used as descriptors for the efficiency of a photoelectrochemical device. Here, new light harvesting materials are proposed to be used in a one-photon photoelectrochemical device for water splitting by combining the estimation of the bandgaps with the stability analysis using Pourbaix diagrams and with the evaluation of the position of the band edges. Using this methodology, 25 candidate materials are obtained and 5 of them appear to have a realistic possibility of being used as photocatalyst in a one-photon water splitting device. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Original languageEnglish
JournalAdvanced Energy Materials
Pages (from-to)1400915
Number of pages7
Publication statusPublished - 2014

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