期刊
NATURE COMMUNICATIONS
卷 13, 期 1, 页码 -出版社
NATURE PORTFOLIO
DOI: 10.1038/s41467-022-31567-y
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资金
- U.S. DOE Office of Science Facilities, at Brookhaven National Laboratory [DE-SC0012704]
- Princeton Center for Complex Materials, a National Science Foundation (NSF)-MRSEC program [DMR-1420541]
- National Science Foundation [CMMI-1824674]
- Princeton Catalysis Initiative
- Princeton Presidential Post-doctoral Fellowship
- U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-FG02-07ER46431]
- Office of Naval Research [N00014-20-1-2701]
- National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy, Office of Science User Facility located at Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]
Understanding structure-property relationships is crucial for designing functional materials. In this study, the authors propose a descriptor to predict the electronic properties of two-dimensional lead iodide perovskites for photovoltaic applications. By introducing bifunctional ligands, the material properties and device characteristics of perovskite solar cells can be improved.
Understanding structure-property relationships is important when designing functional materials. Here, authors propose a descriptor to help understand and predict the electronic properties of two-dimensional lead iodide perovskites for photovoltaic applications. The elucidation of structure-to-function relationships for two-dimensional (2D) hybrid perovskites remains a primary challenge for engineering efficient perovskite-based devices. By combining insights from theory and experiment, we describe the introduction of bifunctional ligands that are capable of making strong hydrogen bonds within the organic bilayer. We find that stronger intermolecular interactions draw charge away from the perovskite layers, and we have formulated a simple and intuitive computational descriptor, the charge separation descriptor (CSD), that accurately describes the relationship between the Pb-I-Pb angle, band gap, and in-plane charge transport with the strength of these interactions. A higher CSD value correlates to less distortion of the Pb-I-Pb angle, a reduced band gap, and higher in-plane mobility of the perovskite. These improved material properties result in improved device characteristics of the resulting solar cells.
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