Home

Citation: ZHAN Wei-Shen, PAN Shi, LI Yuan-Zuo, CHEN Mao-Du. A Comparison of Indoline Dyes as Photosensitizers in Dye-Sensitized Solar Cells[J]. Acta Physico-Chimica Sinica, ;2009, 25(10): 2087-2092. doi: 10.3866/PKU.WHXB20090925 shu

A Comparison of Indoline Dyes as Photosensitizers in Dye-Sensitized Solar Cells

1.
Institute of Near-Field Optics and Nanotechnology, School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116023, Liaoning Province, P. R. China

Received Date: 2 March 2009
Available Online: 31 July 2009

Properties of four indoline dyes were studied by means of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) with the al of finding an excellent photosensitizer for use in dye-sensitized solar cells. Theoretical results showed that the frontier molecular orbital structures of indoline dyes are suitable for electron injection from the excited states of indoline dyes to a TiO2 electrode. Calculated UV-visible absorption spectra of indoline dyes in vacuum match well with solar radiation spectra. The calculated energy levels of these dye molecules demonstrate that indoline dyes can be used as photosensitizers for TiO2 nanocrystalline solar cells together with the I-/I-3 electrolyte. The lowest unoccupied molecular orbital (LUMO) energy levels of indoline dyes are higher than the conduction band edge of the TiO2 crystal, which ensures a high efficiency of electron transfer from indoline dyes to TiO2 electrodes. As the highest occupied molecular orbital (HOMO) energy levels of indoline dyes are lower than those of I-/I-3, molecules that donated electrons can receive electrons from the electrolyte. By comparison with the experimental data, the transfer efficiency of dye-sensitized solar cells may be determined mainly by the LUMO energy levels. The working lifetime of a dye-sensitized solar cell depends mainly on the stability of the dye molecule. From an analysis of the bond length of chemical bonds, we find that the stability of the four indoline dye molecules is basically the same. We further show that indoline dye 1 (ID1) has the highest LUMO energy level and the highest molecular stability. Its absorption spectra match solar radiation spectra well in an ethanol solution, therefore, it is the best photosensitizer among the analyzed dyes for application in dye-sensitized solar cells.
- Density functional theory,
- Dye-sensitized solar cell,
- Indoline dyes,
- Stability
1. [1]
  Mingxuan Qi , Lanyu Jin , Honghe Yao , Zipeng Xu , Teng Cheng , Qi Chen , Cheng Zhu , Yang Bai . Recent progress on electrical failure and stability of perovskite solar cells under reverse bias. Acta Physico-Chimica Sinica, 2025, 41(8): 100088-0. doi: 10.1016/j.actphy.2025.100088
2. [2]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
3. [3]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
4. [4]
  Shitao Fu , Jianming Zhang , Cancan Cao , Zhihui Wang , Chaoran Qin , Jian Zhang , Hui Xiong . Study on the Stability of Purple Cabbage Pigment. University Chemistry, 2024, 39(4): 367-372. doi: 10.3866/PKU.DXHX202401059
5. [5]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
6. [6]
  Yawen Guo , Dawei Li , Yang Gao , Cuihong Li . Recent Progress on Stability of Organic Solar Cells Based on Non-Fullerene Acceptors. Acta Physico-Chimica Sinica, 2024, 40(6): 2306050-0. doi: 10.3866/PKU.WHXB202306050
7. [7]
  Jiaxi Xu , Yuan Ma . Influence of Hyperconjugation on the Stability and Stable Conformation of Ethane, Hydrazine, and Hydrogen Peroxide. University Chemistry, 2024, 39(11): 374-377. doi: 10.3866/PKU.DXHX202402049
8. [8]
  Wang Wang , Yucheng Liu , Shengli Chen . Use of NiFe Layered Double Hydroxide as Electrocatalyst in Oxygen Evolution Reaction: Catalytic Mechanisms, Electrode Design, and Durability. Acta Physico-Chimica Sinica, 2024, 40(2): 2303059-0. doi: 10.3866/PKU.WHXB202303059
9. [9]
  Xuyang Wang , Jiapei Zhang , Lirui Zhao , Xiaowen Xu , Guizheng Zou , Bin Zhang . Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions. University Chemistry, 2024, 39(3): 384-389. doi: 10.3866/PKU.DXHX202309065
10. [10]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
11. [11]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
12. [12]
  Wei Sun , Yongjing Wang , Kun Xiang , Saishuai Bai , Haitao Wang , Jing Zou , Arramel , Jizhou Jiang . CoP Decorated on Ti₃C₂T_x MXene Nanocomposites as Robust Electrocatalyst for Hydrogen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308015-0. doi: 10.3866/PKU.WHXB202308015
13. [13]
  Xiaojing Tian , Zhichun Huang , Qingsong Zhang , Xu Wang , Ning Yang , Nanping Deng . PNIPAm Thermo-Responsive Nanofibers Mats: Morphological Stability and Response Behavior under Cross-Linking. Acta Physico-Chimica Sinica, 2024, 40(4): 2304037-0. doi: 10.3866/PKU.WHXB202304037
14. [14]
  Yameen Ahmed , Xiangxiang Feng , Yuanji Gao , Yang Ding , Caoyu Long , Mustafa Haider , Hengyue Li , Zhuan Li , Shicheng Huang , Makhsud I. Saidaminov , Junliang Yang . Interface Modification by Ionic Liquid for Efficient and Stable FAPbI₃ Perovskite Solar Cells. Acta Physico-Chimica Sinica, 2024, 40(6): 2303057-0. doi: 10.3866/PKU.WHXB202303057
15. [15]
  Yingtong Shi , Guotong Xu , Guizeng Liang , Di Lan , Siyuan Zhang , Yanru Wang , Daohao Li , Guanglei Wu . PEG-VN改性PP隔膜用于高稳定性高效率锂硫电池. Acta Physico-Chimica Sinica, 2025, 41(7): 100082-0. doi: 10.1016/j.actphy.2025.100082
16. [16]
  Hailian Tang , Siyuan Chen , Qiaoyun Liu , Guoyi Bai , Botao Qiao , Liu Fei . Stabilized Rh/hydroxyapatite Catalyst for Furfuryl Alcohol Hydrogenation: Application of Oxidative Strong Metal-Support Interactions in Reducing Conditions. Acta Physico-Chimica Sinica, 2025, 41(4): 2408004-0. doi: 10.3866/PKU.WHXB202408004
17. [17]
  Meng-Yin Wang , Ruo-Bei Huang , Jian-Feng Xiong , Jing-Hua Tian , Jian-Feng Li , Zhong-Qun Tian . Critical Role and Recent Development of Separator in Zinc-Air Batteries. Acta Physico-Chimica Sinica, 2024, 40(6): 2307017-0. doi: 10.3866/PKU.WHXB202307017
18. [18]
  Xuechen Hu , Qiuying Xia , Fan Yue , Xinyi He , Zhenghao Mei , Jinshi Wang , Hui Xia , Xiaodong Huang . Electrochemical Characteristics of LiNbO₃ Anode Film and Its Applications in All-Solid-State Thin-Film Lithium-Ion Battery. Acta Physico-Chimica Sinica, 2024, 40(2): 2309046-0. doi: 10.3866/PKU.WHXB202309046
19. [19]
  Baitong Wei , Jinxin Guo , Xigong Liu , Rongxiu Zhu , Lei Liu . Theoretical Study on the Structure, Stability of Hydrocarbon Free Radicals and Selectivity of Alkane Chlorination Reaction. University Chemistry, 2025, 40(3): 402-407. doi: 10.12461/PKU.DXHX202406003
20. [20]
  Ying Liang , Yuheng Deng , Shilv Yu , Jiahao Cheng , Jiawei Song , Jun Yao , Yichen Yang , Wanlei Zhang , Wenjing Zhou , Xin Zhang , Wenjian Shen , Guijie Liang , Bin Li , Yong Peng , Run Hu , Wangnan Li . Machine learning-guided antireflection coatings architectures and interface modification for synergistically optimizing efficient and stable perovskite solar cells. Acta Physico-Chimica Sinica, 2025, 41(9): 100098-0. doi: 10.1016/j.actphy.2025.100098

Get Citation

PDF

XML

Metrics

PDF Downloads(1866)
Abstract views(4054)
HTML views(45)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return