物理化学学报 >> 2015, Vol. 31 >> Issue (8): 1504-1512.doi: 10.3866/PKU.WHXB201505211

理论与计算化学 上一篇    下一篇

含中氮茚有机太阳能电池染料敏化剂的分子设计

侯丽梅1,2,温智2,3,李银祥2,胡华友2,阚玉和2,3,*(),苏忠民1,3,*()   

  1. 1 延边大学理学院化学系,吉林延吉133002
    2 江苏省低维材料化学重点建设实验室,淮阴师范学院化学化工学院,江苏淮安223300
    3 东北师范大学化学学院,功能材料化学研究所,长春130024
  • 收稿日期:2015-03-09 发布日期:2015-08-12
  • 通讯作者: 阚玉和,苏忠民 E-mail:kyh@hytc.edu.cn;zmsu@nenu.edu.cn
  • 基金资助:
    国家自然科学基金(21131001, 21273030, 21203019, 21203020)

Molecular Design of Indolizine Derivative as Sensitizers for Organic Dye-Sensitized Solar Cells

Li-Mei. HOU1,2,Zhi. WEN2,3,Yin-Xiang. LI2,Hua-You. HU2,Yu-He. KAN2,3,*(),Zhong-Min. SU1,3,*()   

  1. 1 Department of Chemistry, School of Science and Engineering, Yanbian University, Yanji 133002, Jilin Province, P. R. China
    2 Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu Province, P. R. China
    3 Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China
  • Received:2015-03-09 Published:2015-08-12
  • Contact: Yu-He. KAN,Zhong-Min. SU E-mail:kyh@hytc.edu.cn;zmsu@nenu.edu.cn
  • Supported by:
    the National Natural Science Foundation of China(21131001, 21273030, 21203019, 21203020)

摘要:

采用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)方法研究了9个新的中氮茚[3, 4, 5-ab]异吲哚(INI)为给体的染料敏化剂性质.对影响电池效率的光捕获效率、电子注入、染料再生和电荷复合等重要因素与D5D9染料进行了对比.计算表明,设计的INI系列敏化剂在440-500 nm内有最大吸收峰,表现出明显的电荷分离特征, INI2具有比D9染料更高的最大理论短路电流. Fukui反应指数计算指出INI2的亲核加成最易实现.染料分子在二氧化钛(101)面吸附计算表明,染料INI2以间接注入途径实现电子注入.综合计算结果,中氮茚INI染料有希望作为性能优良的染料敏化剂而得到应用.

关键词: 中氮茚[3, 4, 5-ab]异吲哚, 染料敏化太阳能电池, 电子吸收光谱, 光捕获效率, 密度泛函理论, 含时密度泛函理论

Abstract:

Nine new D-π-A metal-free sensitizers INI1-INI9 with indolizino [3, 4, 5-ab] isoindole (INI) as electronic donor were investigated using the density functional theory (DFT) and time-dependent DFT calculations. Compared to D5 and D9, some major factors affecting the performance of the cell, including light harvesting, electron injection, dye regeneration, and charge recombination are taken into consideration. Calculations show that these novel INI-based sensitizers have an absorption maximum at 440-500 nm when π conjugated bridge attached at different position of aromatic ring and an excellent charge separation characters. INI2 shows better performance than that of D9 due to the theoretical maximum short-circuit current density of 13.26 mA·cm-2. Fortunately, condensed Fukui function calculation suggested that the INI2 be easiest to obtain due to a largest nucleophilic index at 2 position of INI aromatic ring. Based on the calculations of dyes adsorption on TiO2 cluster, indirect electron injection may be the main path from dye to TiO2 for INI2 and D5. Our calculations indicate that the INI dyes will be promising candidates for fabrication of the high performance dye-sensitized solar cells.

Key words: Indolizino [3, 4, 5-ab] isoindole, Dye-sensitized solar cell, Electronic absorption spectrum, Light-harvesting efficiency, Density functional theory, Time-dependent density functional theory

MSC2000: 

  • O641