Abstract
In present search, we report theoretical analysis by using DFT (TD-DFT)-B3LYP with 6-31G (d, p) level on the geometries, optoelectronic and absorption characteristics of novel a series of the donor-π-acceptor dyes. Their π-conjugated bridge is based on the thiophene, benzene, pyridine, and pyrazine, the thieno [2,3-b] indole was used as an electron donor (D) and the acid 2-cyanoacrylic was used as an electron acceptor (A) group. The theoretical information of the electronic structures such as energy levels (HOMO and LUMO) and energy gap of the molecules is based on study the dyes in organic solar cells. Consequently the energy levels, energy gap, photovoltaic properties, quantum chemical and absorption parameters of all the dyes have been computed and reported. The calculations show that the dyes under study can theoretically be good photosensitizers in DSSCs. Also, the results show that the LUMO levels of all dyes design lie over the conduction band (Ecb) of the semiconductors TiO2 (or PC70BM) likewise the HOMO levels lie under the decrease potential vitality of the (electrolytes) comparing to ability of electron transfer from the molecular dye excited state to TiO2 (or PC70BM) and chargeerenewal after photo-oxidation process, separately.
Publisher
Trans Tech Publications, Ltd.
Subject
Mechanical Engineering,Mechanics of Materials,Condensed Matter Physics,General Materials Science
Reference17 articles.
1. J. Xu, G. Liang, L. Wang, W. Xu, W. Cui, H. Zhang, Z. Li, DFT Studies on the electronic structures of indoline dyes for dye-sensitized solar cells, J. Serb. Chem. Soc. 75 (2) (2010) 259-269.
2. H. Sadkia, M. N. Bennania, M. Hamidib, M. Bouachrine, New materials based on diketo-pyrrolo-pyrrole for Solar cells application, J. Mater. Environ. Sci. 5 (S1) (2014) 2156-2162.
3. F. A. AL-Temimei, A. S. Alaboodi1, Design and Study of Electronic Structural and Corrosion Inhibitory Action of New π-Conjugated Materials for Medical and Solar Cells Applications, Indian Journal of Forensic Medicine & Toxicology, 13 (4) (2019) 908-914.
4. M. Hachi, S. El Khattabi, A. Fitri, A.T. Benjelloun, M. Benzakour, M. Mcharfi1, M. Hamidi, M. Bouachrine, DFT and TD-DFT studies of the π -bridge influence on the photovoltaic properties of dyes based on thieno[2,3-b]indole,, J. Mater. Environ. Sci., 9 (4) (2018)1200-1211.
5. K. D. Seo, H. M. Song, M. J. Lee, M. Pastore, C. Anselmi, F. D. Angelis, M. K. Nazeeruddin, M. Gräetzel, H. K. Kim, Coumarin dyes containing low-band-gap chromophores for dye-sensitised solar cells, Dyes and Pigments, 90 (2011) 304-310.
Cited by
7 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献