Computational Screening of Light-absorbing Materials for Photoelectrochemical Water Splitting

Ivano E. Castelli, Korina Kuhar, Mohnish Pandey, Karsten W. Jacobsen

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review


Efficient conversion of solar energy into electricity or fuels requires the identification of new semiconductors with optimal optical and electronic properties. We discuss the current and future role that computational screening is expected to play in this challenge. We discuss the identification of new computable descriptors characterising optimal materials performance, and we outline different search strategies in the materials screening. Finally, we describe some of the screening results obtained for perovskites, 2D materials, and for materials extracted from crystallographic databases.
Original languageEnglish
Title of host publicationAdvances in Photoelectrochemical Water Splitting : Theory, Experiment and Systems Analysis
PublisherRoyal Society of Chemistry
Publication date2018
ISBN (Print)978-1-78262-925-2
ISBN (Electronic)978-1-78801-446-5, 978-1-78262-986-3
Publication statusPublished - 2018


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