Modeling Polymer Dielectric/Pentacene Interfaces: On the Role of Electrostatic Energy Disorder on Charge Carrier Mobility

被引：75

作者：

Martinelli, Nicolas G. ^{[1
]}

Savini, Matteo ^{[2
,3
]}

Muccioli, Luca ^{[2
,3
]}

Olivier, Yoann ^{[1
]}

Castet, Frederic ^{[4
]}

Zannoni, Claudio ^{[2
,3
]}

Beljonne, David ^{[1
]}

Cornil, Jerome ^{[1
]}

机构：

[1] Univ Mons, Lab Chem Novel Mat, B-7000 Mons, Belgium

[2] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy

[3] INSTM, I-40136 Bologna, Italy

[4] Univ Bordeaux, CNRS, UMR 5255, Inst Mol Sci, F-33405 Talence, France

来源：

ADVANCED FUNCTIONAL MATERIALS | 2009年 / 19卷 / 20期

关键词：

ORGANIC THIN-FILM; PHYSICAL-PROPERTIES; ATOMIC CHARGES; FIELD; PENTACENE; TRANSPORT; DYNAMICS; SEMICONDUCTORS; SIMULATION; GENERATION;

D O I：

10.1002/adfm.200901077

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Force-field and quantum-chemical calculations are combined to model the packing of pentacene molecules at the atomic level on two polymer dielectric layers (poly(methyl methacrylate) (PMMA) versus polystyrene (PS)) widely used in field-effect transistors and to assess the impact of electrostatic interactions at the interface on the charge mobility values in the pentacene layers. The results show unambiguously that the electrostatic interactions introduce a significant energetic disorder in the pentacene layer in contact with the polymer chains; a drop in the hole mobility by a factor of 5 is predicted with PS chains while a factor of 60 is obtained for PMMA due to the presence of polar carbonyl groups.

引用

页码：3254 / 3261

页数：8

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