Mobility field and mobility temperature dependence in PC61BM: A kinetic Monte-Carlo study

被引：7

作者：

Sousa, Leonardo ^{[1
]}

Volpi, Riccardo ^{[2
]}

da Silva Filho, Demetrio Antonio ^{[1
]}

Linares, Mathieu ^{[2
,3
]}

机构：

[1] Univ Brasilia, Inst Phys, BR-70919970 Brasilia, DF, Brazil

[2] Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden

[3] Linkoping Univ, Swedish E Sci Res Ctr SeRC, SE-58183 Linkoping, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 689卷

关键词：

CHARGE-TRANSFER STATE; MOLECULAR-DYNAMICS; ELECTRON-TRANSPORT; HOPPING MODELS; SOLAR-CELLS; MORPHOLOGY; COUPLINGS; PACKAGE; GROMACS; C-60;

D O I：

10.1016/j.cplett.2017.10.011

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：

A study of electron mobility in a PCBM system is performed by means of analytical considerations and Kinetic Monte Carlo simulations. Orbital energies are calculated at the ZINDO level of theory and successively corrected considering contributions from permanent charges and polarization interactions. The relative importance of these environmental effects is analyzed in details, furthermore the predicted mobilities are compared with experimental results and similar simulations performed in C60. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：74 / 81

页数：8

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