Structural and electronic properties of the P3HT-PCBM dimer: A theoretical Study

被引：15

作者：

Gutierrez-Gonzalez, Israel ^{[1
,4
]}

Molina-Brito, Bertha ^{[2
]}

Gotz, Andreas W. ^{[3
]}

Castillo-Alvarado, F. L. ^{[1
]}

Rodriguez, Juan I. ^{[1
]}

机构：

[1] Inst Politecn Nacl, Escuela Super Fis & Matemat, Mexico City 07738, DF, Mexico

[2] Univ Nacl Autonoma Mexico, Fac Ciencias, Mexico City 04510, DF, Mexico

[3] Univ Calif San Diego, San Diego Supercomp Ctr, La Jolla, CA 92093 USA

[4] Univ Autonoma Estado Mexico, Unidad Acad Prof Nezahualcoyoti, Edo De Mexico, Mexico

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 612卷

基金：

美国国家科学基金会;

关键词：

INTERFACIAL CHARGE-TRANSFER; HETEROJUNCTION SOLAR-CELLS; GRID-BASED ALGORITHM; ORGANIC PHOTOVOLTAICS; MORPHOLOGY; EFFICIENCY; POLY(3-HEXYLTHIOPHENE); DEPENDENCE; FILMS;

D O I：

10.1016/j.cplett.2014.08.030

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 density functional theory (DFT) study of the supramolecular dimer formed by a 8-unit oligomer of the poly(3-hexylthiophene) (P3HT) and the fullerene derivative [6,6]-phenyl-C-61-butyric acid methyl ester (PCBM) is presented. A dispersion-corrected exchange-correlation potential was used to afford for the long-range van der Waals interactions. Our calculations predict two stable isomers in which the P3HT 8-mer forms a U-shaped structure surrounding the PCBM. From time-dependent DFT calculations it was determined that the maximum absorption intensity of the P3HT-PCBM dimer undergoes a blue-shift of about 80nm with respect to the isolated P3HT oligomer in qualitative agreement with the experimental facts. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：234 / 239

页数：6

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