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oe1(光电查) - 科学论文

3 条数据
?? 中文（中国） ▾

  • Application of polar solvent effects in absorption spectra for determination of lowest electron-excited states of phthalide

    摘要： The optical absorption spectra of phthalide in polar (methanol) and nonpolar (n-hexane) solvents are recorded. The electronic phthalide spectrum was calculated by TDDFT B3LYP/6-311+G(d, p) using the polarisable continuum model. Based on an analysis of calculation data and the displacement of absorption bands in a polar solvent, it was established that the absorption bands of phthalide at energies of 3.51 and 3.96 eV correspond to singlet-triplet transitions to the T1 and T2 states, respectively.

    关键词： Triplet excited states,Electronic absorption spectra,PCM TDDFT,Solvent effect,Phthalide

    更新于2025-09-23 15:23:52

  • 4-{(Z)-[4-(Diethylamino)phenyldiazenyl]}phthalonitirle and Phthalocyanines Thereof

    摘要： 4{(Z)-[4-(Diethylamino)phenyldiazenyl]}phthalonitrile was synthesized by diazotization and azo coupling and used to prepare tetrakis-4-(4-{(Z)-[4-(diethylamino)phenyl]diazenyl})phthalocyanine and its cobalt, nickel, zinc and magnesium complexes by template synthesis. The spectral properties of the synthesized compounds were studied.

    关键词： azo chromophore,4-aminophthalonitrile,electronic absorption spectra,metal phthalocyanines

    更新于2025-09-23 15:21:21

  • Investigation of triphenylamine-based sensitizer characteristics and adsorption behavior onto ZnTiO3 perovskite (101) surfaces for dye-sensitized solar cells using first-principle calculation

    摘要： Four different Triphenylamine-based dyes, named as TPA-1, TPA-2, TPA-3 and TPA-4 as shown below, with substituents containing different linkages, earlier described inTiO2dye-sensitized solar cells(DSSCs), are described. The dyes are examined as potential dyes for perovskite ZnTiO3 based dye sensitized solar cells (DSSCs). The simulated characteristics include: Electronic absorption spectra, light harvesting efficiency, energy of dye adsorption to the semiconductor ZnTiO3 electrode, energy level alignment and spontaneity of charge transfer across the dye interfaces with ZnTiO3 and with solution redox couple. The characteristics have been comparatively investigated for all dyes. The absorption spectra for each dye, in its free and adsorbed forms, are discussed. Energy levels and electrochemical parameters are investigated to assess electron transfer efficiency between the excited dyes and the ZnTiO3 particles. Among the series, the dye TPA-3 shows superior behaviors, in terms of spontaneity of charge transfer with ZnTiO3 conduction band. The dye exhibits bidentate mode bonding with the semiconductor surface (101) as evidenced from its high adsorption energy. Such bonding enables stronger adherence between the dye and the semiconductor and enables more efficient charge transfer. The results encourage more theoretical and experimental study on TPA-3@ZnTiO3 DSSCs, with promising conversion efficiency and stability.

    关键词： Dye-sensitized solar cells,DFT,Electronic absorption spectra,ZnTiO3 perovskite,Triphenylamine-based dyes

    更新于2025-09-16 10:30:52