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Promising pyridinium ylide based anchors towards high-efficiency dyes for dye-sensitized solar cells applications: Insights from theoretical investigations

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成果类型:
期刊论文
作者:
Lu, Teng-Fei;Li, Wei*;Chen, Jie;Tang, Jianfeng;Bai, Fu-Quan;...
通讯作者:
Zhang, Hong-Xing;Li, Wei
作者机构:
[Bai, Fu-Quan; Lu, Teng-Fei; Zhang, Hong-Xing; Chen, Jie] Jilin Univ, Inst Theoret Chem, Lab Theoret & Computat Chem, Changchun 130023, Jilin, Peoples R China.
[Tang, Jianfeng; Li, Wei] Hunan Agr Univ, Coll Sci, Changsha 410128, Hunan, Peoples R China.
通讯机构:
[Zhang, Hong-Xing] J
[Li, Wei] H
Jilin Univ, Inst Theoret Chem, Lab Theoret & Computat Chem, Changchun 130023, Jilin, Peoples R China.
Hunan Agr Univ, Coll Sci, Changsha 410128, Hunan, Peoples R China.
语种:
英文
关键词:
Dye-sensitized solar cell;Density function theory;Charge transfer;Anchoring group;Organic dye
期刊:
Electrochimica Acta
ISSN:
0013-4686
年:
2018
卷:
283
页码:
1798-1805
基金类别:
State Key Development Program for Basic Research of ChinaState Key Development Program for Basic Research of China [2013CB834801]; Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [21573088]; Young Scholar Training Program of Jilin UniversityJilin University; Open Project Founding of Beijing National Laboratory for Molecular Sciences (BNLMS); Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [51301066, 51501063]; Natural Science Foundation of Hunan ProvinceNatural Science Foundation of Hunan Province [14JJ2080]
机构署名:
本校为通讯机构
院系归属:
理学院
摘要:
We theoretically examine a series of anchors for dye-sensitized solar cells application, with particular attention was paid to the potential of novel pyridinium ylide based anchors. The geometrical structure, electronic property, and optical spectrum of the isolated dyes and its interface with TiO2 are analyzed by using quantum chemistry calculations. Quantum dynamics simulation is performed to investigate the interface electron transfer process across the dye/TiO2 interface. The key parameters influencing the short-circuit current and open-circuit voltage are calculated to quantify the perfor...

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