Theoretical investigation on the photophysical properties of low-band-gap copolymers for photovoltaic devices

被引:32
作者
Azazi, A. [1 ]
Mabrouk, A. [1 ]
Alimi, K. [1 ]
机构
[1] Univ Monastir, Fac Sci Monastir, Unite Rech Mat Nouveaux & Dispositifs Elect Organ, Monastir 5000, Tunisia
关键词
Benzothiadiazole; DFT; Electronic structure; Charge transfer; Solar cell; HETEROJUNCTION SOLAR-CELLS; OPEN-CIRCUIT VOLTAGE; DENSITY-FUNCTIONAL THEORY; OPTOELECTRONIC PROPERTIES; LUMO LEVEL; POLYMER; ACCEPTOR; PERFORMANCE; 3-HEXYLTHIOPHENE; BENZOTHIADIAZOLE;
D O I
10.1016/j.comptc.2011.08.020
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
Geometrical parameters, electronic structures and photophysical properties of some new [2,1,3]-benzothiadiazole based alternating copolymers, have been investigated through Density Functional Theory (DFT) calculations. The theoretical results including structural characteristics and photovoltaic properties of these compounds are in good agreement with the available experimental data extracted from bibliography. The Time-Dependent Density Functional Theory (TDDFT) level is employed to investigate the excited singlet states in donor-acceptor and donor-pi spacer-acceptor structures. From these results, the correlation structure-properties is better understood. Furthermore, the benzothiadiazole-based composite, which is blended with fullerene derivative [6,6]-phenyl-C(61)-butyric acid methyl ester (PCBM), seems to be a good active layer in bulk heterojunction solar cells. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码:7 / 15
页数:9
相关论文
共 46 条
[1]   The influence of the optoelectronic properties of poly(3-alkylthiophenes) on the device parameters in flexible polymer solar cells [J].
Al-Ibrahim, M ;
Roth, HK ;
Schroedner, M ;
Konkin, A ;
Zhokhavets, U ;
Gobsch, G ;
Scharff, P ;
Sensfuss, S .
ORGANIC ELECTRONICS, 2005, 6 (02) :65-77
[2]  
[Anonymous], J MOL STRUCT THEOCHE
[3]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[4]   Theoretical and experimental investigations of the spectroscopic and photophysical properties of fluorene-phenylene and fluorene-thiophene derivatives:: Precursors of light-emitting polymers [J].
Belletête, M ;
Beaupré, S ;
Bouchard, J ;
Blondin, P ;
Leclerc, M ;
Durocher, G .
JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (39) :9118-9125
[5]   Influence of thermal ageing on the stability of polymer bulk heterojunction solar cells [J].
Bertho, Sabine ;
Haeldermans, Ilse ;
Swinnen, Ann ;
Moons, Wouter ;
Martens, Tom ;
Lutsen, Laurence ;
Vanderzande, Dirk ;
Manca, Jean ;
Senes, Alessia ;
Bonfiglio, Annalisa .
SOLAR ENERGY MATERIALS AND SOLAR CELLS, 2007, 91 (05) :385-389
[6]   Density functional theory study of conformational and opto-electronic properties of oligo-para-phenylenes [J].
Bouzakraoui, S ;
Bouzzine, SM ;
Bouachrine, M ;
Hamidi, M .
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 725 (1-3) :39-44
[7]  
Brabec CJ, 2001, ADV FUNCT MATER, V11, P374, DOI 10.1002/1616-3028(200110)11:5<374::AID-ADFM374>3.0.CO
[8]  
2-W
[9]   THE EMISSION-SPECTRUM OF P-N,N-DIMETHYLAMINOBENZONITRILE [J].
BROO, A ;
ZERNER, MC .
CHEMICAL PHYSICS LETTERS, 1994, 227 (06) :551-556
[10]   Low band gap polymers for organic photovoltaics [J].
Bundgaard, Eva ;
Krebs, Frederik C. .
SOLAR ENERGY MATERIALS AND SOLAR CELLS, 2007, 91 (11) :954-985