Abstract
Density functional theory and Marcus electron transfer theory were used to explore the electron transporting properties of a series of mono-halogenated perylene diimides X-PDI (X = F, Cl, Br), as well as their parent compound H-PDI. The electronic structures, absorption spectra, electron mobility, and adsorption properties were investigated. It is found that the theoretically simulated absorption spectra reproduce very well the experimentally available data. The predicted electron mobilities follow the order of F-PDI < H-PDI < Cl-PDI ≈ Br-PDI, which is in accordance with the experimental trend. Furthermore, our theoretically designed molecule Cl-PDI exhibits good hydrophobicity, stability and solubility. Importantly, the electron mobility of Cl-PDI is very similar as that of Br-PDI. Considering that mono-bromine-substituted perylene diimide Br-PDI has been observed to be an excellent electron transporting material in inverted perovskite solar cell, mono-chlorine-substitution Cl-PDI is also expected to be a potential ETM.
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