高等学校化学学报 ›› 2016, Vol. 37 ›› Issue (3): 529.doi: 10.7503/cjcu20150710

• 物理化学 • 上一篇    下一篇

染料敏化太阳能电池中过渡金属取代的Keggin型磷钨酸盐染料性能的理论研究

孙琳琳1, 张婷2, 颜力楷1(), 苏忠民1()   

  1. 1.东北师范大学功能材料化学研究所, 长春 130024
    2. 山西大学大型科学仪器中心, 太原 030006
  • 收稿日期:2015-09-14 出版日期:2016-03-10 发布日期:2016-01-13
  • 基金资助:
    国家自然科学基金(批准号: 21131001, 21571031)资助

Theoretical Studies on Performance of Transiton Metal-substituted Keggin-type Phosphotungstate Dyes for Dye-sensitized Solar Cells

SUN Linlin1, ZHANG Ting2, YAN Likai1,*(), SU Zhongmin1,*()   

  1. 1.Institute of Functional Material Chemistry, Northeast Normal University, Changchun 130024, China
    2. Scientific Instrument Center, Shanxi University, Taiyuan 030006, China
  • Received:2015-09-14 Online:2016-03-10 Published:2016-01-13
  • Contact: YAN Likai,SU Zhongmin E-mail:yanlk924@nenu.edu.cn;zmsu@nenu.edu.cn
  • Supported by:
    † Supported by the National Natural Science Foundation of China(Nos.21131001, 21571031)

摘要:

采用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)方法系统研究了过渡金属取代的Keggin型磷钨酸盐染料的电子性质、 吸收光谱和相关性能参数. 结果表明, 与实验合成的 [PW11O39RhCH2COOH]5-(1) 体系相比, [PW11O39MCH2COOH]n-[M=Ru(2), Ir(3), Os(4), Co(5)]体系的吸收光谱均有所红移, 其中M为Os的体系4的吸收光谱在可见光区域有宽而强的吸收. 此外, 体系 4具有较高的电子注入效率和光捕获效率, 有望成为性能良好的染料敏化剂.

关键词: 过渡金属取代的Keggin型磷钨酸盐, 吸收光谱, 光电转换效率, 密度泛函理论

Abstract:

A series of Keggin type phosphotungstate with different transition metal-substituted dyes was designed. The electronic properties, UV-Vis absorption spectra and performance parameters of transition metal-substituted Keggin-type phosphotungstate dyes were systematically investigated via density functional theory(DFT) and time-dependent DFT(TD-DFT) methods. The results reveal that the absorption spectra of systems [PW11O39MCH2COOH]n- [M=Ru(2), Ir(3), Os(4), Co(5)] are red-shifted compared to the experimental system [PW11O39RhCH2COOH]5-(1). Especially, the spectra of system 4(M=Os) has wide and strong absorption in visible region. And it has high electron injection efficiency and light harvesting efficiency, which may have important application in dye-sensitized solar cells(DSSCs) field.

Key words: Transition metal-substituted Keggin-type phosphotungstate, Absorption spectrum, Incident photon-to-electron conversion efficient, Density functional theory

中图分类号: 

TrendMD: