Citation: WENG Xiao-Long, WANG Yan, JIA Chun-Yang, WAN Zhong-Quan, CHEN Xi-Ming, YAO Xiao-Jun. Theoretical Investigation of Novel Tetrathiafulvalene- Triphenylamine Sensitizers[J]. Acta Physico-Chimica Sinica, ;2016, 32(8): 1990-1998. doi: 10.3866/PKU.WHXB201605031 shu

Theoretical Investigation of Novel Tetrathiafulvalene- Triphenylamine Sensitizers

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 Date: 1 February 2016
Revised Date: 3 May 2016

Fund Project: The project was supported by the National Natural Science Foundation of China, (21572030, 21272033, 21402023).

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 (ΔG^inject) values, and density of states (DOS) calculations indicate that YD2 and YD3 should show higher short-circuit photocurrent density (J_sc) and open-circuit photovoltage (V_oc) 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.
- Triphenylamine,
- Tetrathiafulvalene,
- Sensitizer,
- Density functional theory,
- Dye-sensitized solar cell
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