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

Y. C. Cheng; R. J. Silbey; D. A. Da Silva Filho; J. P. Calbert; J. Cornil; J. L. Brédas

doi:10.1063/1.1539090

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

Y. C. Cheng^*, R. J. Silbey, D. A. Da Silva Filho, J. P. Calbert, J. Cornil, J. L. Brédas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

382 Scopus citations

Abstract

Three-dimensional band structure and bandlike mobility in oligoacene single crystals were discussed. The transfer integrals for all nonzero interactions in naphthalene, anthracene, tetracene, and pentacene were calculated. Thermal-averaged velocity-velocity tensors in the constant-free-time and the constant-free-path approximations for all four materials were determined at temperatures ranging from 2 to 500 K. It was found that the bandwidths for these oligocenes were in the range of 0.1-0.5 eV.

Original language	English (US)
Pages (from-to)	3764-3774
Number of pages	11
Journal	JOURNAL OF CHEMICAL PHYSICS
Volume	118
Issue number	8
DOIs	https://doi.org/10.1063/1.1539090
State	Published - Feb 22 2003
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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abstract = "Three-dimensional band structure and bandlike mobility in oligoacene single crystals were discussed. The transfer integrals for all nonzero interactions in naphthalene, anthracene, tetracene, and pentacene were calculated. Thermal-averaged velocity-velocity tensors in the constant-free-time and the constant-free-path approximations for all four materials were determined at temperatures ranging from 2 to 500 K. It was found that the bandwidths for these oligocenes were in the range of 0.1-0.5 eV.",

author = "Cheng, {Y. C.} and Silbey, {R. J.} and {Da Silva Filho}, {D. A.} and Calbert, {J. P.} and J. Cornil and Br{\'e}das, {J. L.}",

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T1 - Three-dimensional band structure and bandlike mobility in oligoacene single crystals

T2 - A theoretical investigation

AU - Cheng, Y. C.

AU - Silbey, R. J.

AU - Da Silva Filho, D. A.

AU - Calbert, J. P.

AU - Cornil, J.

AU - Brédas, J. L.

PY - 2003/2/22

Y1 - 2003/2/22

N2 - Three-dimensional band structure and bandlike mobility in oligoacene single crystals were discussed. The transfer integrals for all nonzero interactions in naphthalene, anthracene, tetracene, and pentacene were calculated. Thermal-averaged velocity-velocity tensors in the constant-free-time and the constant-free-path approximations for all four materials were determined at temperatures ranging from 2 to 500 K. It was found that the bandwidths for these oligocenes were in the range of 0.1-0.5 eV.

AB - Three-dimensional band structure and bandlike mobility in oligoacene single crystals were discussed. The transfer integrals for all nonzero interactions in naphthalene, anthracene, tetracene, and pentacene were calculated. Thermal-averaged velocity-velocity tensors in the constant-free-time and the constant-free-path approximations for all four materials were determined at temperatures ranging from 2 to 500 K. It was found that the bandwidths for these oligocenes were in the range of 0.1-0.5 eV.

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JF - JOURNAL OF CHEMICAL PHYSICS

IS - 8

ER -

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

Abstract

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