Interfacial dipole and band bending in model pentacene/C60 heterojunctions

被引：29

作者：

Ide, Julien ^{[1
,2
]}

Mothy, Sebastien ^{[1
,2
]}

Savoyant, Adrien ^{[1
]}

Fritsch, Alain ^{[1
]}

Aurel, Philippe ^{[1
]}

Mereau, Raphael ^{[1
]}

Ducasse, Laurent ^{[1
]}

Cornil, Jerome ^{[2
]}

Beljonne, David ^{[2
]}

Castet, Frederic ^{[1
]}

机构：

[1] Univ Bordeaux, Inst Mol Sci, F-33405 Talence, France

[2] Univ Mons, Serv Chim Mat Nouveaux, B-7000 Mons, Belgium

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2013年 / 113卷 / 04期

关键词：

pentacene; /C-60; heterojunctions; quantum-chemical calculations; charge separation; organic solar cells;

D O I：

10.1002/qua.24006

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：

Quantum-chemical calculations are performed at the semiempirical Valence-Bond/HartreeFock level on model 1D aggregates to assess the electronic structure at pentacene/C60 heterojunctions. We show that the asymmetry of the electrostatic potential at the interface profoundly impacts the energy landscape explored by the charges, as they move away from the interface. Depending on the orientation of the pentacene molecules with respect to the interface, electrostatic effects may favor either the charge recombination or separation process. (C) 2012 Wiley Periodicals, Inc. DOI: 10.1002/qua.24006

引用

页码：580 / 584

页数：5

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