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Anisotropic Charge Transfer Mobility Properties of Systems with Large Conjugation Core and Peripheral Phenyl Rings

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Abstract

The role of crystal structures and electronic properties has been widely investigated for carrier transport in organic semiconductors. The first-principles method was applied to analyse the effect of effective electronic couplings and reorganization energy on the carrier mobility for the combination of large conjugation core and peripheral phenyl rings. It is found that for compound 1 and compound 2, the reorganization energies of hole transfer (λh) are all smaller than those of electron transfer (λe), furthermore, the reorganization energy of hole transfer for compound 1 is much lower than compound 2. The monomer of compound 1 has the lower ionization potential which will contribute to the reception of holes. The change of molecular stacking modes will also influence the charge transport performance, which can be drawn from the theoretical calculation of the mobility of single crystal structure. The electronic couplings of compound 1 are basically greater than that of compound 2. For compound 1 crystal, the relatively superior intermolecular electronic coupling and weak reorganization energy of hole transport would make it play a part as an organic semiconductor materials of p-type. The theoretical prediction should be a promising strategy to provide clearer design guidelines for further promotion in carrier mobility.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant no. 21901218), Henan Province Science Foundation for Youths (Grant no. 212300410237)

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Authors and Affiliations

  1. Key Laboratory of Micro-Nano Materials for Energy Storage and Conversion of Henan Province, Institute of Surface Micro and Nano Materials, College of Chemical and Materials Engineering, Xuchang University, Xuchang, Henan, 461000, People’s Republic of China

    Yahong Zhang, Dandan Jiang, Hanyu Zhang, Jinghui Cheng, Huijuan Guan, Kun Cai, Qi Yang & Yange Zhang

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  1. Yahong Zhang
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Zhang, Y., Jiang, D., Zhang, H. et al. Anisotropic Charge Transfer Mobility Properties of Systems with Large Conjugation Core and Peripheral Phenyl Rings. J Clust Sci 34, 1291–1298 (2023). https://doi.org/10.1007/s10876-022-02307-5

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