苯并噻二唑衍生物作为铆接基团提高染料敏化太阳能电池效率

引用本文: 李重杲, 卢天, 高恒, 张庆, 李敏杰, 任伟, 陆文聪. 苯并噻二唑衍生物作为铆接基团提高染料敏化太阳能电池效率[J]. 物理化学学报, 2017, 33(9): 1789-1795. doi: 10.3866/PKU.WHXB201705082 shu

Citation: LI Zhong-Gao, LU Tian, GAO Heng, ZHANG Qing, LI Min-Jie, REN Wei, LU Wen-Cong. Design of Benzobisthiadiazole Analogues as Promising Anchoring Groups for High Efficient Dye-Sensitized Solar Cells[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1789-1795. doi: 10.3866/PKU.WHXB201705082 shu

苯并噻二唑衍生物作为铆接基团提高染料敏化太阳能电池效率

李重杲 ^1, ,
卢天 ^1, ,
高恒 ^2, ,
张庆 ^1, ,
李敏杰 ^1, ,
任伟 ^2, ,
陆文聪 ^1,

1.
上海大学理学院化学系, 上海 200444;
2.
上海大学理学院物理系, 量子与分子结构国际研究中心, 上海 200444
基金项目:
国家科技部“十三五”科技计划（2016YFB0700504）和上海市自然科学基金（16ZR1411500）资助项目

摘要: 我们设计了一系列苯并噻二唑衍生物作为铆接基团的染料分子，运用第一性原理方法研究了苯并噻二唑类染料分子的光电性质，并对氰基丙烯酸作为铆接基团的染料分子的性能进行了详细比较。结果表明，新设计的铆接基团的染料分子拥有更广的吸收光谱，甚至可以覆盖到1000 nm左右的近红外区域。更重要的是，通过界面电子转移（IET）的动力学研究发现：染料分子SPN和SPS能够更快速的将电子注入到TiO₂表面，在15 fs之内，便可以将90%的电子注入到半导体TiO₂上，并在100 fs之内完成电子注入过程。因此，SPN和SPS的铆接基团可以更加有效提高染料太阳能电池效率。我们的研究将为高效染料敏化太阳能电池非金属有机敏化剂分子的设计提供指导。

关键词:

English

Design of Benzobisthiadiazole Analogues as Promising Anchoring Groups for High Efficient Dye-Sensitized Solar Cells

1.
Department of Chemistry, College of Science, Shanghai University, Shanghai 200444, P.R. China;
2.
Department of Physics, and International Centre of Quantum and Molecular Structures, Shanghai University, Shanghai 200444, P.R. China
Received Date: 30 March 2017
Revised Date: 25 April 2017
Available Online: 08 May 2017
Fund Project:
Theproject was supported by the National Key Research and Development Program of China (2016YFB0700504) and Natural Science Foundation of Shanghai, China (16ZR1411500).

Abstract: This work describes the characteristics of benzobisthiadiazole analogues with different heteroatom substitution patterns as electronwithdrawing anchoring groups in dye-sensitized solar cells (DSSCs). In order to provide a systematic analysis of the effect of the designed anchoring groups, the widely used anchor cyanoacrylic acid was used as the reference. Theoretical calculations show that the newly designed anchors are capable of displaying a decent level of light absorption covering the entire visible range up to the near-IR region of 1000 nm. More importantly, an ultrafast electron injection is observed from the dyes SPN and SPS into the TiO₂ surface. The quantum dynamics of the interfacial electron transfer (IET) reveal that SPN and SPS anchors provide efficient IET performance. About 90% of the electron injection occurs in the first 15 fs, and is complete after ~100 fs. Furthermore, the pathway of electron injection is direct, leading to very efficient transfer of the wavepacket through the TiO₂ semiconductor. Therefore, the performances of both the anchors, SPN and SPS, are equivalent and even superior to that of cyanoacrylic acid. These findings are important in the context of providing guidelines for the design of metal-free organic dye sensitizers for high efficient DSSCs.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

苯并噻二唑衍生物作为铆接基团提高染料敏化太阳能电池效率

English

Design of Benzobisthiadiazole Analogues as Promising Anchoring Groups for High Efficient Dye-Sensitized Solar Cells

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

苯并噻二唑衍生物作为铆接基团提高染料敏化太阳能电池效率

English

Design of Benzobisthiadiazole Analogues as Promising Anchoring Groups for High Efficient Dye-Sensitized Solar Cells

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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