新型四硫富瓦烯-三苯胺类光敏染料理论研究

doi:10.3866/PKU.WHXB201605031

Abstract

Abstract:

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.

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

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

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Theoretical Investigation of Novel Tetrathiafulvalene- Triphenylamine Sensitizers

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