Book chapter
Computational Screening of Light-absorbing Materials for Photoelectrochemical Water Splitting
Department of Energy Conversion and Storage, Technical University of Denmark1
Atomic Scale Materials Modelling, Department of Energy Conversion and Storage, Technical University of Denmark2
Department of Physics, Technical University of Denmark3
Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark4
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.
| Language: | English |
|---|---|
| Publisher: | Royal Society of Chemistry |
| Year: | 2018 |
| Pages: | 62-99 |
| Series: | Advances in Photoelectrochemical Water Splitting |
| Journal subtitle: | Theory, Experiment and Systems Analysis |
| ISBN: | 1782629254 , 1782629866 , 1788014464 , 9781782629252 , 9781782629863 and 9781788014465 |
| ISSN: | 20440782 and 20440774 |
| Types: | Book chapter |
| DOI: | 10.1039/9781782629863-00062 |
| ORCIDs: | Castelli, Ivano E. , Pandey, Mohnish and Jacobsen, Karsten W. |
