First-principles investigation of anistropic hole mobilities in organic semiconductors.
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.
Wen
Shu-Hao
SH
Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 637616 Singapore.
Li
An
A
Song
Junling
J
Deng
Wei-Qiao
WQ
Han
Ke-Li
KL
Goddard
William A
WA