期刊
NPJ FLEXIBLE ELECTRONICS
卷 1, 期 1, 页码 -出版社
SPRINGERNATURE
DOI: 10.1038/s41528-017-0002-0
关键词
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资金
- King Abdullah University of Science and Technology
- ONR Global [N62909-15-1-2003]
- National Natural Science Foundation of China [21473102]
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 similar to 10(-3) cm(2)/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.
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