Comparative Study of Microscopic Charge Dynamics in Crystalline Acceptor-Substituted Oligothiophenes

被引：73

作者：

Schrader, Manuel ^{[1
]}

Fitzner, Roland ^{[2
]}

Hein, Moritz ^{[3
]}

Elschner, Chris ^{[3
]}

Baumeier, Bjoern ^{[1
]}

Leo, Karl ^{[3
]}

Riede, Moritz ^{[3
]}

Baeuerle, Peter ^{[2
]}

Andrienko, Denis ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

[2] Inst Organ Chem II & Adv Mat, D-89081 Ulm, Germany

[3] Tech Univ Dresden, Inst Angew Photophys, D-01069 Dresden, Germany

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2012年 / 134卷 / 13期

关键词：

OPTICAL GAP; TRANSPORT; EFFICIENT;

D O I：

10.1021/ja300851q

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

By performing microscopic charge transport simulations for a set of crystalline dicyanovinyl-substituted oligothiophenes, we find that the internal acceptor-donor-acceptor molecular architecture combined with thermal fluctuations of dihedral angles results in large variations of local electric fields, substantial energetic disorder, and pronounced Poole-Frenkel behavior, which is unexpected for crystalline compounds. We show that the presence of static molecular dipoles causes large energetic disorder, which is mostly reduced not by compensation of dipole moments in a unit cell but by molecular polarizabilities. In addition, the presence of a well-defined pi-stacking direction with strong electronic couplings and short intermolecular distances turns out to be disadvantageous for efficient charge transport since it inhibits other transport directions and is prone to charge trapping.

引用

页码：6052 / 6056

页数：5

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