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Journal of Computational Electronics
Erschienen in: Journal of Computational Electronics 3/2018

19.05.2018

Performance analysis of \(\hbox {TiO}_{2}\)-flavylium compound-based dye-sensitized solar cell (DSSC): a DFT–TDDFT approach

verfasst von: Muthaiyan Lakshmanakumar, S. Sriram, D. Balamurugan

Erschienen in: Journal of Computational Electronics | Ausgabe 3/2018

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Abstract

The computational study of flavylium compound consists of anthocyanin pigments: callistephin, Chrysanthemin, oenin and mytrillin, and anthocyanidin pigments: peonidin and petunidin dyes are used to identify the potential photosensitizer for dye-sensitized solar cell (DSSC). Density functional theory is adopted to study methoxyl and hydroxyl groups in six pigments. The computed results of six dyes show good oscillator strength (f), light harvesting efficiency, electron injection \((\Delta G^\mathrm{{inject}})\) and electron regeneration \(({\Delta } G^\mathrm{{regen}})\). The short-circuit current density \(({J}_{\mathrm{sc}})\), total reorganization energy \(({\uplambda }_{\mathrm{total}})\) and open-circuit voltage \(({V}_{\mathrm{oc}})\) were also discussed. Intermolecular charge transfer of six dyes was examined using frontier molecular orbital. However, Peonidin/Titanium dioxide system has shown a significant response in density of states. Hence, this study confirms peonidin dye can be used as a photosensitizer for DSSC applications.

Graphical Abstract

Vorheriger Artikel Intersubband optical properties of three electrons confined in multishell quantum dots: comparison of two semiconducting compounds
Nächster Artikel Molecular design of vinyl-functionalized quercetin dyes with different acceptors for dye-sensitized solar cells: theoretical investigation

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Literatur
1.
O’Regan, B., Gratzel, M.: A low-cost, high efficiency solar cell based on dye-sensitized colloidal \(\text{ TiO }_{2}\) films. Nature 353, 737–739 (1991)CrossRef
2.
Yella, A., Lee, H.W., Tsao, H.N., Yi, C.Y., Chandiran, A.K., Nazeeruddin, M.K., Diau, E.W.G., Yeh, C.Y., Zakeeruddin, S.M., Gratzel, M.: Porphyrin-sensitized solar cells with cobalt (II/III)-based redox electrolyte exceed 12 percent efficiency. Science 334, 629–634 (2011)CrossRef
3.
Hagfeldt, A., Boschloo, G., Sun, L., Kloo, L., Pettersson, H.: Dye-sensitized solar cells. Chem. Rev. 110(11), 6595–6663 (2010)CrossRef
4.
Ito, S., Murakami, T., Comte, P., Liska, P., Gratzel, C., Nazeeruddin, M., Gratzel, M.: Fabrication of thin film dye sensitized solar cells with solar to electric power conversion efficiency over 10%. Thin Solid Films 516(14), 4613–4619 (2008)CrossRef
5.
Hwang, S., Lee, J., Park, C., Lee, H., Kim, C., Lee, M.-H., Lee, W., Park, J., Kim, K., Park, N., Kim, C.: A highly efficient organic sensitizer for dye-sensitized solar cells. Chem. Commun. 14(46), 4887–4889 (2007)CrossRef
6.
Mishra, A., Fischer, M., Bäuerle, P.: Metal-free organic dyes for dye-sensitized solar cells: from structure: property relationships to design rules. Angewandte Chemie int. ed. 48, 2474–2499 (2009)CrossRef
7.
He, J., Wu, W., Hua, J., Jiang, Y., Qu, S., Li, J., Long, Y., Tian, H.: Bithiazole-bridged dyes for dye-sensitized solar cells with high open circuit voltage performance. J. Mater. Chem. 21, 6054–6062 (2011)CrossRef
8.
Senthil, T.S., Muthukumarasamy, N., Velauthapillai, D., Agilan, S., Thambidurai, M., Balasundaraprabhu, R.: Natural dye (cyanidin 3-O-glucoside) sensitized nanocrystalline \(\text{ TiO }_{2}\) solar cell fabricated using liquid electrolyte/quasi-solid-state polymer electrolyte. Renew. Energy 36, 2484–2488 (2011)CrossRef
9.
Yi-Chun, C., Wei-Yun, C., Shih-Yuan, L.: Titania aerogels as a superior mesoporous structure for photoanodes of dye-sensitized solar cells. Int. J. Electrochem. Sci. 7, 6910–6919 (2012)
10.
Freeman, G.R.: Density functional theory in the design of organometallics for energy conversation. Organomet. Relat. Mol. Energy Convers. 13, 29–59 (2015)
11.
Mohr, T., Arulmoji, V., Ravindran, R.S., Muller, M., Ranjitha, S., Rajarajan, G., Anbarsan, P.M.: DFT and TD-DFT study on geometries, electronic structures and electronic absorption of some metal free dye sensitizers for dye sensitized solar cells. Spectrochim Acta A: Mol Biomol Spectrosc. 135, 1066–1073 (2015)CrossRef
12.
Kooh, M.R.R., Yoong, V.N., Ekanayake, P.: Density functional theory (DFT) and time-dependent density functional theory (TDDFT) studies of selected ancient colourants as sensitizers in dye-sensitized solar cells. J. Natl. Sci. Found. Sri Lanka 42, 169–175 (2014)CrossRef
13.
Amat, A., Clementi, C., De Angelis, F., Sgamellotti, A., Fantacci, S.: Absorption and emission of the apigenin and luteolin flavonoids: a TDDFT investigation. J. Phys. Chem. A. 113, 15118–15126 (2009)CrossRef
14.
Fitri, A., Benelloun, A.T., Benzakour, M., Mcharfi, M., Hamidi, M., Bouachrine, M.: Theoretical design of thiazolothiazole-based organic dyes with different electron donors for dye-sensitized solar cells. Mol. Biomol. Spectrosc. S 1386(14), 737–739 (2014)
15.
Chaiamornnugool, P., Tontapha, S., Phatchana, R., Ratchapolthavisin, N., Kanokmedhakul, S., Sang-aroon, W., Amornkitbamrung, V.: Performance and stability of low-cost dye-sensitized solar cell based crude and pre-concentrated anthocyanins: combined experimental and DFT/TDDFT study. J. Mol. Struct. 1127, 145–155 (2017)CrossRef
16.
Hernandez, F., Melgarejo, P., Tomas-Barberan, F.A., Artes, F.: Evolution of juice anthocyanins during ripening of new selected pomegranate (Punica granatum) clones. Eur. Food Res. Technol. 210, 39–42 (1999)CrossRef
17.
Iacobucci, G.A., Sweeny, J.G.: The chemistry of anthocyanins, anthocyanidins and related flavylium salts. Tetrahedron 39(19), 3005–3038 (1983)CrossRef
18.
Zama, I., Martelli, C., Gorni, G.: Preparation of \(\text{ TiO }_{2}\) paste starting from organic colloidal suspension for semi-transparent DSSC photo-anode application. Mater. Sci. Semicond. Process. 61, 137–144 (2017)CrossRef
19.
Calogero, G., Bartolotta, A., Di Marco, G., Di Carlob, A., Bonaccorso, F.: Vegetable-based dye-sensitized solar cells. Chem. Soc. Rev. 44(10), 3244–3294 (2015)CrossRef
20.
Calogero, G., Yum, J.H., Sinopoli, A., Di Marco, G., Gratzel, M., Nazeeruddin, M.K.: Anthocyanins and betalains as light-harvesting pigments for dye-sensitized solar cells. Solar Energy 86, 1563–1575 (2012)CrossRef
21.
Megala, M., Rajkumar, B.J.M.: Theoretical study of anthoxanthin dyes for dye sensitized solar cells (DSSCs). J. Comput. Electron. 15(2), 557–568 (2016)CrossRef
22.
Janeiro, P., Brett, A.M.O.: Redox behavior of anthocyanins present in Vitis vinifera L. Electroanalysis 19(17), 1779–1786 (2007)CrossRef
23.
Soto-Rojo, R., Baldenebro-Lopez, J., Flores-Holguin, N.: Comparison of several protocols for the computational prediction of the maximum absorption wavelength of chrysanthemin. J. Mol. Model. 20, 2378–2382 (2014)CrossRef
24.
Fan, W., Deng, W.: Incorporation of thiadiazole derivatives as \({\uppi }\)-spacer to construct efficient metal-free organic dye sensitizers for dye-sensitized solar cells: a theoretical study. Commun. Comput. Chem. 1, 152–170 (2013)
25.
El, A.A., Hallaoui, A., Saddik, R., Benchat, N., Benali, B., Zarrouk, A.: Gaussian electronic properties studies of organic materials based on pyridazine for efficient photovoltaic devices. Der Pharmacia Lett. 7, 295–304 (2015)
26.
Opera, C.I., Panait, P., Cimpoesu, F., Ferbinteanu, M., Girtu, M.A.: Density functional theory (DFT) study of coumarin-based dyes adsorbed on \(\text{ TiO }_{2}\) nanoclusters-applications to dye-sensitized solar cells. Materials 6, 2372–2392 (2013)CrossRef
27.
Obotowo, I.N., Obot, I.B., Ekpe, U.J.: Organic sensitizers for dye-sensitized solar cell (DSSC): properties from computation, progress and future perspectives. J. Mol. Struct. 16, 30536–30541 (2016)
28.
Feng, J., Jiao, Y., Ma, W., Nazeeruddin, M.K., Gratzel, M., Meng, S.: First principles design of dye molecules with ullazine donor for dye-sensitized solar cells. J. Phys. Chem. 117, 3772–3778 (2012)
29.
Ma, W., Jiao, Y., Meng, S.: Modeling charge recombination in dye-sensitized solar cells using first-principles electron dynamics: effects of structural modification. Phys. Chem. Chem. Phys. 15, 17187–17194 (2013)CrossRef
30.
Zhang, M.-J., Guo, Y.-R., Fang, G.-Z., Pan, Q.-J.: DFT/TD-DFT studies on structural and spectroscopic properties of metalloporphyrin complexes: a design of ruthenium porphyrin photosensitizer. Comput. Theor. Chem. 2013, 94–100 (1019)
31.
Muthaiyan, L., Sriram, S., Jeyaprakash, B.G., Balamurugan, D.: Combined experimental and DFT/TDDFT study of berry dye chelated \(\text{ TiO }_{2}\) for dssc applications. Rasayan J. Chem. 10(4), 1417–1423 (2017)
32.
Narayan, M.R.: Review: dye-sensitized solar cells based on natural photosensitizers. Renew. Sust. Energy Rev. 16, 208–215 (2012)
33.
Zhang, Z.L., Zou, L.Y., Ren, A.M., Liu, Y.F., Feng, J.K., Sun, C.C.: Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene co-polymers. Dyes Pigm. 96, 349–363 (2013)CrossRef
34.
Zhang, J., Li, H.B., Sun, S.L., Geng, Y., Wu, Y., Su, Z.M.: Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene co-polymers. J. Mater. Chem. 22, 568–576 (2012)CrossRef
35.
36.
37.
38.
Sang-aroon, W., Saekow, S., Amornkitbamrung, V.: Density functional theory study on the electronic structure of Monascus dyes as photosensitizer for dye-sensitized solar cells. J. Photochem. Photobiol. A 236, 35–40 (2012)CrossRef
39.
40.
Zhang, X.H., Wang, L.Y., Zhai, G.H., Wen, Z.Y., Zhang, Z.X.: The absorption, emission spectra as well as ground and excited states calculations of some dimethine cyanine dyes. J. Mol. Struct. 906, 50–55 (2009)CrossRef
41.
42.
Tai, C.-K., Chen, Y.-J., Chang, H.-W., Yeh, P.-L., Wang, B.-C.: DFT and TD-DFT investigations of metal-free dye sensitizers for solar cells: effects of electron donors and p-conjugated linker. Comput. Theor. Chem. 971, 42–50 (2011)CrossRef
43.
Ham, H.W., Kim, Y.S.: Theoretical study of indoline dyes for dye-sensitized solar cells. Thin Solid Films 518, 6558–6563 (2010)CrossRef
44.
Aroon, W.S., Laopha, S., Chaiamornnugool, P., Tontapha, S., Saekow, S., Amornkitbamrung, V.: DFT and TDDFT study on the electronic structure and photoelectrochemical properties of dyes derived from cochineal and lac insects as photosensitizer for dye-sensitized solar cells. J. Mol. Model. 19, 1407–1415 (2013)CrossRef
45.
Duncan, W.R., Prezhdo, O.V.: Theoretical studies of photoinduced electron transfer in dye-sensitized \(\text{ TiO }_{2}\). Annu. Rev. Phys. Chem. 58, 143–84 (2007)CrossRef
46.
Zhang, C.R., Liu, L., Zhe, J.W., Jin, N.Z., Yuan, L.H., Chen, Y.H., Wei, Z.Q., Wu, Y.Z., Liu, Z.J., Chen, H.S.: Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells. J. Mol. Model. 19, 1553–1563 (2013)CrossRef
47.
Zhang, C.R., Liu, L., Zhe, J.W., Jin, N.Z., Ma, Y., Yuan, L.H., Zhang, M.L., Wu, Y.Z., Liu, Z.J., Chen, H.S.: The role of the conjugate bridge in electronic structures and related properties of tetrahydroquinoline for dye sensitized solar cells. Int. J. Mol. Sci. 14, 5461–5481 (2013)CrossRef
Metadaten
Titel
Performance analysis of -flavylium compound-based dye-sensitized solar cell (DSSC): a DFT–TDDFT approach
verfasst von
Muthaiyan Lakshmanakumar
S. Sriram
D. Balamurugan
Publikationsdatum
19.05.2018
Verlag
Springer US
Erschienen in
Journal of Computational Electronics / Ausgabe 3/2018
Print ISSN: 1569-8025
Elektronische ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-018-1189-6

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