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Effect of electron-donating groups on the electrochemical and optical properties of indoline substituents as hole transport materials: A computational study
摘要： The e?ect of electron-donating property of the groups attached to the indoline substituents with two di?erent low-cost cores (tetraazafulvalene and pyrene) as new hole transport materials (HTMs) was studied on their electrochemical and optical behaviors. The calculations were carried out based on the theoretical approaches including density functional theory (DFT), time-dependent density functional theory (TD-DFT), and Marcus theory. Some important parameters, such as hole mobility, solubility and stability, absorption and emission spectra, Stokes shift, and HOMO/LUMO energies and distributions were obtained and discussed. It was found that the HOMO of all the designed structures is distributed more widely than their LUMO. The results showed that the maximum absorption band of the designed HTMs is red shifted as the electron-donating ability increases. It is also predicted that TAF/indoline-OMe and Py/indoline-NH2 with the hole mobility of 2.90 × 10?3 and 1.51 × 10?3 cm2 V?1 s?1, respectively give higher ?ll factor and short-circuit current density of the device.
关键词： Hole transporting materials,Perovskite solar cells,Di?erent electron-donating groups,Indoline substituents,DFT/TD-DFT,Cost e?ective
更新于2025-09-23 15:22:29
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Effect of Electron Withdrawing/Donating Groups on the Sensitizing Action of the Novel Organic Dye a??3-(5-(4-(diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic acida?? for N-type Dye Sensitized Solar Cells: A Theoretical Study
摘要： Computational studies using DFT and TDDFT approaches have been performed to study a series of metal free donor-π-acceptor (D-π-A) dyes. Taking the novel organic D5 dye (3-(5-(4-(diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic acid) as the primary structure, with triphenylamine as the donor, cyanoacrylic acid as the acceptor and a thiophene group as the π-linker, we have studied the effect of the substitution of different electron withdrawing and electron donating groups at different positions on the dye efficiency, by analyzing the geometry, charge distribution, electron injection and absorbance spectra. Electron injection has also been addressed for the substituted dyes immobilized on TiO2. Our calculations show that adding electron withdrawing groups at specific positions will lead to a higher efficiency of the dye.
关键词： TDDFT,electron withdrawing groups,DFT,electron donating groups,dye sensitized solar cells,D5 dye
更新于2025-09-23 15:19:57