25th Anniversary Article: High-Mobility Hole and Electron Transport Conjugated Polymers: How Structure Defines Function

被引：203

作者：

Olivier, Yoann ^{[1
]}

Niedzialek, Dorota ^{[1
]}

Lemaur, Vincent ^{[1
]}

Pisula, Wojciech ^{[2
]}

Muellen, Klaus ^{[2
]}

Koldemir, Unsal ^{[4
]}

Reynolds, John R. ^{[3
]}

Lazzaroni, Roberto ^{[1
]}

Cornil, Jerome ^{[1
]}

Beljonne, David ^{[1
]}

机构：

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

[2] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

[3] Georgia Inst Technol, Sch Chem & Biochem, Sch Mat Sci & Engn, Atlanta, GA 30332 USA

[4] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA

来源：

ADVANCED MATERIALS | 2014年 / 26卷 / 14期

关键词：

charge transport; molecular modeling; supramolecular organization; conjugated polymers; FIELD-EFFECT TRANSISTORS; HETEROJUNCTION SOLAR-CELLS; CHARGE-CARRIER MOBILITY; THIN-FILM TRANSISTORS; X-RAY-DIFFRACTION; N-TYPE POLYMER; ORGANIC SEMICONDUCTORS; THEORETICAL CHARACTERIZATION; POLY(P-PHENYLENE VINYLENE); COMPUTER-SIMULATION;

D O I：

10.1002/adma.201305809

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structural organization of three different families of semicrystalline -conjugated polymers is reported (poly(3-hexylthiophene) (P3HT), poly[2,6-(4,4-bis-alkyl-4H-cyclopenta-[2,1-b;3,4-b0]-dithiophene)-alt-4,7-(2,1,3-benzothiadiazole)](cyclopentadithiophene-benzothiadiazole) (CDT-BTZ) and poly(N,N"-bis-2-octyldodecylnaphtalene-1,4,5,8-bis-dicarboximide-2,6-diyl-alt-5,5-2,2-bithiophene (P(NDI2OD-T2))). These have triggered significant interest for their remarkable charge-transport properties. By performing molecular mechanics/dynamics simulations with carefully re-parameterized force fields, it is illustrated in particular how the supramolecular organization of these conjugated polymers is driven by an interplay between the length and nature of the conjugated monomer unit and the packing of their alkyl side chains, and to what extent it impacts the charge-carrier mobility, as monitored by quantum-chemical calculations of the intermolecular hopping transfer integrals. This Progress Report is concluded by providing generic guidelines for the design of materials with enhanced degrees of supramolecular organization.

引用

页码：2119 / 2136

页数：18

共 103 条

[31] A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT) [J].