物理化学学报 >> 2016, Vol. 32 >> Issue (8): 1990-1998.doi: 10.3866/PKU.WHXB201605031

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新型四硫富瓦烯-三苯胺类光敏染料理论研究

翁小龙1,王艳1,贾春阳1,*(),万中全1,陈喜明2,姚小军3   

  1. 1 电子科技大学微电子与固体电子学院,电子薄膜与集成器件国家重点实验室,国家电磁辐射控制材料工程技术研究中心,成都610054
    2 中车株洲电力机车研究所有限公司,湖南株洲412001
    3 兰州大学化学化工学院,功能有机分子化学国家重点实验室,兰州730000
  • 收稿日期:2016-02-01 发布日期:2016-07-29
  • 通讯作者: 贾春阳 E-mail:cyjia@uestc.edu.cn

Theoretical Investigation of Novel Tetrathiafulvalene- Triphenylamine Sensitizers

Xiao-Long WENG1,Yan WANG1,Chun-Yang JIA1,*(),Zhong-Quan WAN1,Xi-Ming CHEN2,Xiao-Jun YAO3   

  1. 1 State Key Laboratory of Electronic Thin Films and Integrated Devices, National Engineering Research Center of Electromagnetic Radiation Control Materials, School of Microelectronics and Solid-State Electronics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China
    2 CSR Zhuzhou Electric Locomotive Research Institute Co. Ltd., Zhuzhou 412001, Hunan Province, P. R. China
    3 State Key Laboratory of Applied Organic Chemistry, School of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, P. R. China
  • Received:2016-02-01 Published:2016-07-29
  • Contact: Chun-Yang JIA E-mail:cyjia@uestc.edu.cn

摘要:

在简单结构的D-π-A三苯胺光敏染料(YD1)中引入不同数量的四硫富瓦烯(TTF)单元作为次级电子给体以增强有机光敏染料的给电子能力,设计了两个结构分别为D-D-π-A (YD2)以及2D-D-π-A (YD3)的光敏染料分子,并且采用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)分别模拟计算了纯光敏剂分子及其吸附二氧化钛团簇后的几何构型、电子结构以及光物理性能。采用周期性密度泛函理论模拟计算光敏染料分子在二氧化钛(101)面吸附的表面形貌以及态密度(DOS)。计算结果表明,TTF单元的引入不仅可以有效减少光敏染料分子的团聚,还可以提升其吸收性能。此外,光吸收效率(LHE)、电子注入驱动力(ΔGinject)以及DOS的计算结果显示,YD2和YD3理论上可以呈现出比YD1更高的短路电流密度(Jsc)以及开路电压(Voc)。因此,通过本文的理论研究表明,TTF单元可以作为有机光敏染料中的次级电子给体来改善光敏染料的性能。

关键词: 三苯胺, 四硫富瓦烯, 光敏染料, 密度泛函理论, 染料敏化太阳能电池

Abstract:

Two novel sensitizers with D-D-π-A (YD2) and 2D-D-π-A (YD3) structures were designed by introducing different numbers of tetrathiafulvalene (TTF) unit as the auxiliary electron donor based on the simple D-π-A triphenylamine sensitizer (YD1) to enhance the electron donating ability. The geometries, electronic structures, and optical properties of YD1-3 before and after binding to TiO2 clusters were investigated. Owing to introduction of TTF unit, YD2 and YD3 show larger steric hindrance and a narrower band gap than YD1. Moreover, the estimated light-harvesting efficiency (LHE), injection driving force (ΔGinject) values, and density of states (DOS) calculations indicate that YD2 and YD3 should show higher short-circuit photocurrent density (Jsc) and open-circuit photovoltage (Voc) than YD1 with the presence of TTF unit. All of the results indicate that TTF unit can be used as an auxiliary electron donor in organic sensitizers to improve their photovoltaic properties.

Key words: Triphenylamine, Tetrathiafulvalene, Sensitizer, Density functional theory, Dye-sensitized solar cell

MSC2000: 

  • O641