Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (8): 1990-1998.doi: 10.3866/PKU.WHXB201605031

• ARTICLE • Previous Articles     Next Articles

Theoretical Investigation of Novel Tetrathiafulvalene- Triphenylamine Sensitizers

Xiao-Long WENG1,Yan WANG1,Chun-Yang JIA1,*(),Zhong-Quan WAN1,Xi-Ming CHEN2,Xiao-Jun YAO3   

  1. 1 State Key Laboratory of Electronic Thin Films and Integrated Devices, National Engineering Research Center of Electromagnetic Radiation Control Materials, School of Microelectronics and Solid-State Electronics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China
    2 CSR Zhuzhou Electric Locomotive Research Institute Co. Ltd., Zhuzhou 412001, Hunan Province, P. R. China
    3 State Key Laboratory of Applied Organic Chemistry, School of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, P. R. China
  • Received:2016-02-01 Published:2016-07-29
  • Contact: Chun-Yang JIA


Two novel sensitizers with D-D-π-A (YD2) and 2D-D-π-A (YD3) structures were designed by introducing different numbers of tetrathiafulvalene (TTF) unit as the auxiliary electron donor based on the simple D-π-A triphenylamine sensitizer (YD1) to enhance the electron donating ability. The geometries, electronic structures, and optical properties of YD1-3 before and after binding to TiO2 clusters were investigated. Owing to introduction of TTF unit, YD2 and YD3 show larger steric hindrance and a narrower band gap than YD1. Moreover, the estimated light-harvesting efficiency (LHE), injection driving force (ΔGinject) values, and density of states (DOS) calculations indicate that YD2 and YD3 should show higher short-circuit photocurrent density (Jsc) and open-circuit photovoltage (Voc) than YD1 with the presence of TTF unit. All of the results indicate that TTF unit can be used as an auxiliary electron donor in organic sensitizers to improve their photovoltaic properties.

Key words: Triphenylamine, Tetrathiafulvalene, Sensitizer, Density functional theory, Dye-sensitized solar cell