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标题：Optical and photovoltaic properties of new quinoxalin-2(1H)-one-based D-A organic dyes for efficient dye-sensitized solar cell using DFT,
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作者：El Assyry A. ; Jdaa R. ; Benali B. 等
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2015
卷号：6
期号：9
页码：2612-2623
出版社：University of Mohammed Premier Oujda
摘要：B3LYP/6-311G(d,p) quantum calculations are performed to optimize geometries and obtain properties depending on the electronic and photovoltaic for some quinoxalinone derivatives. Novel twelve organic donor-π-acceptor dyes (D-π-A), used for dye-sensitized solar cells (DSSC), based on quinoxalin-2(1H)-one were studied by density functional theory (DFT) and time dependant DFT (TDDFT) approaches to shed light on how the π-conjugation order influence the performance of the dyes. The electron acceptor group was 2-cyanoacrylic for all dyes whereas the electron-donor unit varied and the influence was investigated. The theoretical results have shown that TDDFT calculations using the Coulomb attenuating method CAM-B3LYP with the polarized split-valence 6-311G(d,p) basis sets and the polarizable continuum model (PCM) were reasonably capable of predicting the excitation energies, the absorption and the emission spectra of the molecules. The HOMO and LUMO energy levels of these dyes can ensure a positive effect on the process of electron injection and dye regeneration. The trend of the calculated HOMO–LUMO gaps nicely compares with the spectral data. Key parameters in close connection with the short-circuit current density (J sc ), including light-harvesting efficiency (LHE), injection driving force (ΔG inject ) and total reorganization energy (λ total ) were discussed. In addition, the estimated values of open-circuit photovoltage (V oc ) for these dyes were presented. The calculated results of these dyes reveal that the Q 4 dye can be used as a potential sensitizer for TiO 2 nanocrystalline solar cells due to its best electronic and optical properties and good photovoltaic parameters.
关键词：Dye;sensitized solar cells; Quinoxalin;2(1H);one; TDDFT; PCM; Optoelectronic; Photovoltaic ; parameters