Characterization of intrinsic hole transport in single-crystal spiro-OMeTAD

Yuan Li, Haoyuan Li, Cheng Zhong, Gjergji Sini, Jean-Luc Bredas

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Spiro-OMeTAD remains a prominent hole-transport material in perovskite and solid-state dye-sensitized solar cells. However, an understanding of its intrinsic hole-transport properties is still limited. Here, hole transport in spiro-OMeTAD is systematically characterized on the basis of the recently reported X-ray single-crystal data. An approach combining density functional theory calculations, tight-binding modeling, and kinetic Monte Carlo simulations are exploited to describe the key parameters governing hole transport and to investigate the transport mechanism and hole mobilities in the spiro-OMeTAD single crystal. The results provide insight into: (i) why an anisotropic hole-transport mechanism, with an upper range of intrinsic hole mobilities on the order of ~10−3 cm2/Vs, can be expected in the single crystal; and (ii) how detrimental factors, related to the presence of the spiro motif and of the 4,4′-dimethoxydiphenylamine substituents, limit the intrinsic hole mobilities of the system.
Original languageEnglish (US)
Journalnpj Flexible Electronics
Issue number1
StatePublished - Sep 26 2017

Bibliographical note

KAUST Repository Item: Exported on 2021-03-05
Acknowledgements: We are grateful to Professor Osman Bakr and Dr. Dong Shi for providing the crystallographic data of the spiro-OMeTAD single crystal and for stimulating discussions. We thank Dr. Sean Ryno, Dr. Yuexing Zhang, and Stephen Shiring for helpful discussions and technical assistance. This work was supported by King Abdullah University of Science and Technology and ONR Global through Grant N62909-15-1-2003. Y.L. thanks partial support from the National Natural Science Foundation of China (Grant No. 21473102).


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