Effect of Polarization on the Mobility of C60: A Kinetic Monte Carlo Study

被引：19

作者：

Volpi, Riccardo ^{[1
]}

Kottravel, Sathish ^{[2
]}

Norby, Morten Steen ^{[1
,3
]}

Stafstrom, Sven ^{[1
]}

Linares, Mathieu ^{[1
,4
]}

机构：

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

[2] Linkoping Univ, Sci Visualizat Grp, ITN, SE-58183 Linkoping, Sweden

[3] Univ Southern Denmark, Dept Phys Chem & Pharm, DK-5230 Odense M, Denmark

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

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2016年 / 12卷 / 02期

关键词：

MOLECULAR-DYNAMICS; TRANSFER INTEGRALS; CHARGE-TRANSPORT; ELECTRONIC POLARIZATION; INITIAL CONFIGURATIONS; CRYSTALS; POLARIZABILITIES; SIMULATION; DEPENDENCE; ENERGIES;

D O I：

10.1021/acs.jctc.5b00975

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 study of mobility field and temperature dependence for C-60 with Kinetic Monte Carlo simulations. We propose a new scheme to take into account polarization effects in organic materials through atomic induced dipoles on nearby molecules. This leads to an energy correction for the single site energies and to an external reorganization happening after each hopping. The inclusion of polarization allows us to obtain a good agreement with experiments for both mobility field and temperature dependence.

引用

页码：812 / 824

页数：13

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