Journal
APPLIED SURFACE SCIENCE
Volume 502, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2019.144274
Keywords
Perovskite solar cell; Molecular halide perovskite; Solar cell; Interfacial modifier
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Funding
- National Natural Science Foundation of China [51702165]
- Jiangsu Provincial Natural Science Foundation [BK20160942]
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Organic interfacial modifiers such as the bifunctional molecules have been successfully incorporated in halide perovskite solar cells to boost the optoelectronic performance. However, the atomistic understanding on the structures and properties of the bifunctional molecule-mediated tri-layer perovskite interface remains elusive. In this manuscript, we employ first principles calculations to provide a nanoscopic view on the structures and properties of the perovskite/organic/electron transporting layer (ETL) tri-layer, based on a case study of the MA(4)PbI(6)/bromoacetate/TiO2 system. The calculation reveals the simultaneous coupling of the bifunctional molecule with TiO2 and the halide perovskite material. The organic interfacial modifier is suggested to provide a rich platform for molecular engineering the halide perovskite interface to improve the interfacial charge transfer properties in perovskite solar cells. This work provides a foundation in the convergence to a fundamental understanding of the more sophisticated organic molecule-modified perovskite interfaces in halide perovskite-based optoelectronic devices.
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