First-principles investigation of anistropic hole mobilities in organic semiconductors

Shu Hao Wen; An Li; Junling Song; Wei Qiao Deng; Ke Li Han; William A. Goddard

doi:10.1021/jp900512s

First-principles investigation of anistropic hole mobilities in organic semiconductors

Shu Hao Wen
, An Li
, Junling Song
, Wei Qiao Deng
, Ke Li Han
, William A. Goddard

Nanyang Technological University
State Key Laboratory of Molecular Reaction Dynamics
Dalian Institute of Chemical Physics Chinese Academy of Sciences
Materials and Process Simulation Center
California Institute of Technology

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

314 Citations (Scopus)

Abstract

We report a simple first-principles-based simulation model (combining quantum mechanics with Marcus-Hush theory) that provides the quantitative structural relationships between angular resolution anisotropic hole mobility and molecular structures and packing. We validate that this model correctly predicts the anisotropic hole mobilities of ruberene, pentacene, tetracene, 5,11-dichlorotetracene (DCT), and hexathiapentacene (HTP), leading to results in good agreement with experiment.

Original language	English
Pages (from-to)	8813-8819
Number of pages	7
Journal	Journal of Physical Chemistry B
Volume	113
Issue number	26
DOIs	https://doi.org/10.1021/jp900512s
Publication status	Published - 2 Jul 2009
Externally published	Yes

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10.1021/jp900512s

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title = "First-principles investigation of anistropic hole mobilities in organic semiconductors",

abstract = "We report a simple first-principles-based simulation model (combining quantum mechanics with Marcus-Hush theory) that provides the quantitative structural relationships between angular resolution anisotropic hole mobility and molecular structures and packing. We validate that this model correctly predicts the anisotropic hole mobilities of ruberene, pentacene, tetracene, 5,11-dichlorotetracene (DCT), and hexathiapentacene (HTP), leading to results in good agreement with experiment.",

author = "Wen, \{Shu Hao\} and An Li and Junling Song and Deng, \{Wei Qiao\} and Han, \{Ke Li\} and Goddard, \{William A.\}",

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doi = "10.1021/jp900512s",

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T1 - First-principles investigation of anistropic hole mobilities in organic semiconductors

AU - Wen, Shu Hao

AU - Li, An

AU - Song, Junling

AU - Deng, Wei Qiao

AU - Han, Ke Li

AU - Goddard, William A.

PY - 2009/7/2

Y1 - 2009/7/2

N2 - We report a simple first-principles-based simulation model (combining quantum mechanics with Marcus-Hush theory) that provides the quantitative structural relationships between angular resolution anisotropic hole mobility and molecular structures and packing. We validate that this model correctly predicts the anisotropic hole mobilities of ruberene, pentacene, tetracene, 5,11-dichlorotetracene (DCT), and hexathiapentacene (HTP), leading to results in good agreement with experiment.

AB - We report a simple first-principles-based simulation model (combining quantum mechanics with Marcus-Hush theory) that provides the quantitative structural relationships between angular resolution anisotropic hole mobility and molecular structures and packing. We validate that this model correctly predicts the anisotropic hole mobilities of ruberene, pentacene, tetracene, 5,11-dichlorotetracene (DCT), and hexathiapentacene (HTP), leading to results in good agreement with experiment.

U2 - 10.1021/jp900512s

DO - 10.1021/jp900512s

M3 - Article

AN - SCOPUS:67649506374

SN - 1520-6106

VL - 113

SP - 8813

EP - 8819

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 26

ER -

First-principles investigation of anistropic hole mobilities in organic semiconductors

Abstract

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