Computational screening of methylammonium based halide perovskites with bandgaps suitable for perovskite-perovskite tandem solar cells
- We aim to find homovalent alternatives for lead and iodine in CH3NH3PbI3 perovskites that show bandgaps suitable for building novel perovskite-perovskite tandem solar cells. To this end, we employ a computational screening for materials with a bandgap between 1.0 eV and 1.9 eV, using density functional theory calculations at the Perdew-Burke-Ernzerhof and Heyd-Scuseria-Ernzerhof levels of theory. The room-temperature stability of the materials and their phases that satisfy the bandgap criteria is evaluated based on the empirical Goldschmidt tolerance factor. In total, our screening procedure covers 30 different perovskite structures in three phases (orthorhombic, cubic, tetragonal) each. We find 9 materials that are predicted to be stable at room temperature and to have bandgaps in an energy range suitable for application in tandem solar cells. Published by AIP Publishing.
| Author details: | M. Kar, Thomas KörzdörferORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1063/1.5037535 |
| ISSN: | 0021-9606 |
| ISSN: | 1089-7690 |
| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/30525730 |
| Title of parent work (English): | The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr |
| Publisher: | American Institute of Physics |
| Place of publishing: | Melville |
| Publication type: | Article |
| Language: | English |
| Year of first publication: | 2018 |
| Publication year: | 2018 |
| Release date: | 2020/12/14 |
| Volume: | 149 |
| Issue: | 21 |
| Number of pages: | 7 |
| Funding institution: | HyPerCells graduate school within the University of Potsdam, United States Department of Energy (DOE) |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie |
| DDC classification: | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
| Peer review: | Referiert |
