DOI: 10.1063/1.1539090. Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation

Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation

10.1063/1.1539090

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Quantum-chemical calculations coupled with a tight binding band model are used to study the charge carrier mobilities in oligoacene crystals. The transfer integrals for all nonzero interactions in four crystalline oligoacenes (naphthalene, anthracene, tetracene, and pentacene) were calculated, and then used to construct the excess electron and hole band structures of all four oligoacene crystals in the tight binding approximation. From these band structures, thermal-averaged velocity–velocity tensors in the constant-free-time and the constant-free-path approximations for all four materials were calculated at temperatures ranging from 2 to 500 K. The bandwidths for these oligoacenes were found to be of the order of 0.1–0.5 eV. Furthermore, comparison of the thermal-averaged velocity–velocity tensors with the experimental mobility data indicates that the simple band model is applicable for temperatures only up to about 150 K. A small-polaron band model is also considered, but the exponential band narrowing effect is found to be incompatible to experimental power law results.

Bibliography

Cheng, Y. C., Silbey, R. J., da Silva Filho, D. A., Calbert, J. P., Cornil, J., & BrÃ©das, J. L. (2003). Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation. The Journal of Chemical Physics, 118(8), 3764â3774.

Authors 6

Y. C. Cheng (first)
R. J. Silbey (additional)
D. A. da Silva Filho (additional)
J. P. Calbert (additional)
J. Cornil (additional)
J. L. Brédas (additional)

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 10, 2003, 11:22 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 2:29 p.m.)
Indexed	23 hours, 12 minutes ago (Aug. 23, 2025, 9:47 p.m.)
Issued	22 years, 6 months ago (Feb. 22, 2003)
Published	22 years, 6 months ago (Feb. 22, 2003)
Published Print	22 years, 6 months ago (Feb. 22, 2003)

Funders 0

None

BibTeX

@article{Cheng_2003, title={Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation}, volume={118}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1539090}, DOI={10.1063/1.1539090}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Cheng, Y. C. and Silbey, R. J. and da Silva Filho, D. A. and Calbert, J. P. and Cornil, J. and Brédas, J. L.}, year={2003}, month=feb, pages={3764–3774} }

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