Journal article
Autonomous Design of Photoferroic Ruddlesden-Popper Perovskites for Water Splitting Devices
Technical University of Denmark1
Department of Energy Conversion and Storage, Technical University of Denmark2
Atomic Scale Materials Modelling, Department of Energy Conversion and Storage, Technical University of Denmark3
Autonomous Materials Discovery, Department of Energy Conversion and Storage, Technical University of Denmark4
The use of ferroelectric materials for light-harvesting applications is a possible solution for increasing the efficiency of solar cells and photoelectrocatalytic devices. In this work, we establish a fully autonomous computational workflow to identify light-harvesting materials for water splitting devices based on properties such as stability, size of the band gap, position of the band edges, and ferroelectricity.
We have applied this workflow to investigate the Ruddlesden-Popper perovskite class and have identified four new compositions, which show a theoretical efficiency above 5%.
| Language: | English |
|---|---|
| Publisher: | MDPI |
| Year: | 2022 |
| Pages: | 309 |
| ISSN: | 19961944 |
| Types: | Journal article |
| DOI: | 10.3390/ma15010309 |
| ORCIDs: | Lan, Zhenyun and Castelli, Ivano E. |
High-throughput screening Light-harvesting Photoferroics Ruddlesden-Popper perovskites SDG 7 - Affordable and Clean Energy Water splitting
Descriptive and experimental mechanics Electrical engineering. Electronics. Nuclear engineering Engineering (General). Civil engineering (General) Microscopy QC120-168.85 QH201-278.5 T TA1-2040 TK1-9971 Technology high-throughput screening light-harvesting photoferroics water splitting
