First-Principles Screening and Design of Novel Triphenylamine-Based
D−π–A Organic Dyes for Highly Efficient Dye-Sensitized
Solar Cells
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Abstract
We screen a series
of π-conjugated bridge groups and design
a range of metal-free organic donor−π–acceptor
(D−π–A) <b>SPL101</b>–<b>SPL108</b> dyes based on the experimentally synthesized <b>C217</b> dye
for highly efficient dye-sensitized solar cells (DSSC) using density
functional theory (DFT) and time-dependent DFT (TDDFT), and further
calculate their physical and electronic properties, including geometrical
structures, electronic cloud distribution, molecular orbital energy
levels, absorption spectra, light harvesting efficiency (LHE), driving
force of injection (Δ<i>G</i><sub>inj</sub>) and regeneration
(Δ<i>G</i><sub>reg</sub>), and electron dipole moment
(μ<sub>normal</sub>). Results reveal that the π-conjugated
bridge groups in <b>SPL103</b> and <b>SPL104</b> are promising
functional groups for D−π–A organic dyes. In particular,<b> SPL106 </b>and<b> SPL108</b> have not only smaller energy
gaps, higher molar extinction coefficients, and 128 and 143 nm redshifts,
but also a broader absorption spectrum covering the entire visible
range up to the near-IR region of 1200 nm compared to <b>C217</b> dye