Abstract
The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin of significantly altered charge transfer enhancement by changing the electron donor of the famous porphyrin-based sensitizer YD2-o-C8. The molecular geometries and photophysical properties of dyes before and after binding to the TiO2 cluster were fully investigated. From the analyses of natural bond orbital (NBO), extended charge decomposition analysis (ECDA), and electron density variations (Δρ) between the excited state and ground state, it was found that the introduction of N(CH3)2 and 1,1,2-triphenylethene groups enhanced the intramolecular charge-transfer (ICT) character compared to YD2-o-C8. The absorption wavelength and transition possess character were significantly influenced by N(CH3)2 and 1,1,2-triphenylethene groups. NCH3-YD2 with N(CH3)2 groups in the donor part is an effective way to improve the interactions between the dyes and TiO2 surface, light having efficiency (LHE), and free energy change (ΔGinject), which is expected to be an efficient dye for use in dye-sensitized solar cells (DSSCs).
Highlights
Dye-sensitized solar cells (DSSCs) have attracted extensive attention due to their potential advantages of low cost, easy fabrication, and flexibility in comparison with conventional silicon-based photovoltaic devices [1]
The strong and wide absorption of solar light in the 400–750 nm range is an important feature of efficient dyes for dye-sensitized solar cells (DSSCs)
2016, 21, 1618 improve the efficiencies of DSSCs, various porphyrin dyes are synthesized by a push-pull structure
Summary
Dye-sensitized solar cells (DSSCs) have attracted extensive attention due to their potential advantages of low cost, easy fabrication, and flexibility in comparison with conventional silicon-based photovoltaic devices [1]. 2016, 21, 1618 improve the efficiencies of DSSCs, various porphyrin dyes are synthesized by a push-pull structure. Theoretically designed a series of porphyrin sensitizers investigated a series of porphyrin polyoxometalate hybrids to investigate the influence of π-linkers with funan and thiophene in the π conjugation linker and amine as donor part. The approach of investigated a series of porphyrin polyoxometalate hybrids to investigate the influence of π-linkers extended π-conjugation frameworks can achieve a panchromatic absorption and a high Jsc [18], the on the photophysical properties as well as photovoltaic performances. 3 ) groups at the donor part of optical (Figure 1), 3) groups were proven to1,1,2-triphenylethene be useful for the the improvement of the properties of because dyes in our previous work [21].
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