Charge hopping in organic semiconductors: Influence of molecular parameters on macroscopic mobilities in model one-dimensional stacks

被引:152
作者
Olivier, Y.
Lemaur, V.
Bredas, J. L.
Cornil, J.
机构
[1] Univ Mons, Lab Chem Novel Mat, Ctr Res Mol Elect & Photon, B-7000 Mons, Belgium
[2] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA
[3] Georgia Inst Technol, Ctr Organ Photon & Elect, Atlanta, GA 30332 USA
关键词
D O I
10.1021/jp0571933
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a Monte Carlo approach to estimate how molecular parameters impact hopping rates and charge mobilities in organic d-conjugated materials. Our goal is to help in establishing structure-properties relationships. As a first step, our approach is illustrated by considering a model system made of a one-dimensional array of pentacene molecules; we describe the variations of the electron-transfer rates and of the resulting charge mobilities as a function of electric field and of the presence of molecular disorder and traps. The results highlight that there is no direct relationship between the degree of spatial overlap among adjacent molecules and charge mobility.
引用
收藏
页码:6356 / 6364
页数:9
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