Design and synthesis of organic dyes with various donor groups: promising dyes for dye-sensitized solar cells
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Bull Mater Sci (2020)43:224 https://doi.org/10.1007/s12034-020-02198-0
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Design and synthesis of organic dyes with various donor groups: promising dyes for dye-sensitized solar cells ABDULLAH G AL-SEHEMI1,2, SHUHRAH ALI S ALLAMI1 and ABUL KALAM1,2,* 1
Department of Chemistry, Faculty of Science, King Khalid University, Abha 61413, Saudi Arabia Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha 61413, Saudi Arabia *Author for correspondence ([email protected]) 2
MS received 23 January 2020; accepted 12 March 2020 Abstract. The present work is involved in the computational and experimental studies of organic dyes and their applications as dye-sensitized solar cells (DSSCs). This comprised the study of three hydrazone-based sensitizers (E)-2cyano-N0 -((2-hydroxynaphthalen-1-yl)methylene)acetohydrazide (CHMA), (E)-2-cyano-N0 -(4-(dimethylamino)benzylidene)acetohydrazide (CDBA), (E)-N0 -(anthracen-9-ylmethylene)-2-cyanoacetohydrazide (AMCH) that have been prepared and confirmed by means of several analytical procedures like Fourier transform infrared, UV–visible and nuclear magnetic resonance techniques to investigate the best possible selection for DSSCs by computational and experimental techniques. The computational methods are applied to optimize the structures of prepared organic dyes via density functional theory (DFT) method at B3LYP/6-311G(p,d) level of theory. The time-dependent DFT (TD-B3LYP/6311G**) was used with and without solvent to find out the absorption spectra and matched with the experimental data and the electro-optical and reorganization energies of prepared dyes were further investigated. The results revealed that the prepared dyes would be better sensitizers for DSSCs because of small highest-occupied molecular orbital–lowestunoccupied molecular orbital energy gap. Moreover, on the basis of the above results, we fabricated the devices via the doctor blade method to study the photovoltaic performance with the prepared dyes (CHMA, CDBA and AMCH). The dye AMCH exhibited the maximum efficiency with commercial TiO2. Keywords. Dye-sensitized solar cell; efficiency; density functional theory; electronic properties; time-dependent density functional theory.
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Introduction
The conservative assets like fossil fuels are the main source for energy and the whole world depends on these sources. These sources are not eco-friendly, non-renewable, release carbon dioxide gas and by time will reduce. The solar energy, hydro energy and wind energy are the main source of renewable energy which is eco-friendly and economical. Among them, solar energy is freely available, clean and environment-friendly and utmost encouraging as an upcoming renewable energy source. The energy intake is estimated at approximately 28 TW by 2050 [1]. In photovoltaics, dye-sensitized solar cells (DSSCs) create extensive curiosity for renewable energy due to its environment-friendly benefits, low manufacturing costs and huge scale growth [2–5] as com
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