Skip to main content
Top
Published in: Journal of Computational Electronics 2/2019

09-04-2019

Electron injection in anthocyanidin and betalain dyes for dye-sensitized solar cells: a DFT approach

Authors: Aanuoluwapo Raphael Obasuyi, Daniel Glossman-Mitnik, Norma Flores-Holguín

Published in: Journal of Computational Electronics | Issue 2/2019

Log in

Activate our intelligent search to find suitable subject content or patents.

search-config
loading …

Abstract

A theoretical investigation was carried out using density functional theory at the MN12SX/6-311+G(d,p) level of theory to calculate and compare the photoinduced electron injection for selected members of the anthocyanidin and betalain families. The rate constant of the injection for both families was calculated, and it was verified that the regeneration in the dye during the DSSC operation is caused by an energetic electron injection of the matched electrons in the dye. The present research shows that the rate constant of electron injection of the selected anthocyanidin family was very rapid: Aurantinidin has the overall best injection rate for both families. Aromaticity, the open-circuit voltage \({V}_{{\mathrm{oc}}}\), the \(\Delta {G}_{\mathrm{inject}}\) and \(\Delta {G}_{\mathrm{reg}}\) values for the selected molecule play a vital role in the comparison of both selected families. A prediction of the best dye based on the above properties was made for the maximum efficiency of the DSSC to be achieved.

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

  • über 102.000 Bücher
  • über 537 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Maschinenbau + Werkstoffe
  • Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 390 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Maschinenbau + Werkstoffe




 

Jetzt Wissensvorsprung sichern!

Springer Professional "Wirtschaft"

Online-Abonnement

Mit Springer Professional "Wirtschaft" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 340 Zeitschriften

aus folgenden Fachgebieten:

  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Versicherung + Risiko




Jetzt Wissensvorsprung sichern!

Literature
1.
go back to reference Holdren, J.P.: Science and technology for sustainable well-being. Science 319(5862), 424–434 (2008)CrossRef Holdren, J.P.: Science and technology for sustainable well-being. Science 319(5862), 424–434 (2008)CrossRef
2.
go back to reference Mackay, A.: Climate change 2007: impacts, adaptation and vulnerability. Contribution of working group II to the fourth assessment report of the intergovernmental panel on climate change. J. Environ. Qual. 37(6), 2407 (2008)CrossRef Mackay, A.: Climate change 2007: impacts, adaptation and vulnerability. Contribution of working group II to the fourth assessment report of the intergovernmental panel on climate change. J. Environ. Qual. 37(6), 2407 (2008)CrossRef
3.
go back to reference Green, M.A.: Status of crystalline photovoltaic technology (Chapter 579). In: Sayigh, A. (ed.) World Renewable Energy Congress VI, pp. 2630–2635. Pergamon, Oxford (2000)CrossRef Green, M.A.: Status of crystalline photovoltaic technology (Chapter 579). In: Sayigh, A. (ed.) World Renewable Energy Congress VI, pp. 2630–2635. Pergamon, Oxford (2000)CrossRef
4.
go back to reference Zweibel, K., Mason, J., Fthenakis, V.: A solar grand plan. Sci. Am. 298(1), 64–73 (2008)CrossRef Zweibel, K., Mason, J., Fthenakis, V.: A solar grand plan. Sci. Am. 298(1), 64–73 (2008)CrossRef
5.
go back to reference Service, R.F.: Is it time to shoot for the sun? Science 309(5734), 548–551 (2005)CrossRef Service, R.F.: Is it time to shoot for the sun? Science 309(5734), 548–551 (2005)CrossRef
6.
go back to reference Kammen, D.M., Pacca, S.: Assessing the costs of electricity. Annu. Rev. Environ. Resour. 29(1), 301–344 (2004)CrossRef Kammen, D.M., Pacca, S.: Assessing the costs of electricity. Annu. Rev. Environ. Resour. 29(1), 301–344 (2004)CrossRef
7.
go back to reference Alsema, E.A.: Energy pay-back time and CO\(_2\) emissions of PV systems. Prog. Photovolt. Res. Appl. 8(1), 17–25 (2000)CrossRef Alsema, E.A.: Energy pay-back time and CO\(_2\) emissions of PV systems. Prog. Photovolt. Res. Appl. 8(1), 17–25 (2000)CrossRef
8.
go back to reference Li, G., Jiang, K.J., Li, Y.F., Li, S.L., Yang, L.M.: Efficient structural modification of triphenylamine-based organic dyes for dye-sensitized solar cells. J. Phys. Chem. C 112(30), 11591–11599 (2008)CrossRef Li, G., Jiang, K.J., Li, Y.F., Li, S.L., Yang, L.M.: Efficient structural modification of triphenylamine-based organic dyes for dye-sensitized solar cells. J. Phys. Chem. C 112(30), 11591–11599 (2008)CrossRef
9.
go back to reference Sayama, K., Tsukagoshi, S., Hara, K., Ohga, Y., Shinpou, A., Abe, Y., Suga, S., Arakawa, H.: Photoelectrochemical properties of J aggregates of benzothiazole merocyanine dyes on a nanostructured TiO\(_2\) film. J. Phys. Chem. B 106(6), 1363–1371 (2002)CrossRef Sayama, K., Tsukagoshi, S., Hara, K., Ohga, Y., Shinpou, A., Abe, Y., Suga, S., Arakawa, H.: Photoelectrochemical properties of J aggregates of benzothiazole merocyanine dyes on a nanostructured TiO\(_2\) film. J. Phys. Chem. B 106(6), 1363–1371 (2002)CrossRef
10.
go back to reference Burfeindt, B., Hannappel, T., Storck, W., Willig, F.: Measurement of temperature-independent femtosecond interfacial electron transfer from an anchored molecular electron donor to a semiconductor as acceptor. J. Phys. Chem. 100(41), 16463–16465 (1996)CrossRef Burfeindt, B., Hannappel, T., Storck, W., Willig, F.: Measurement of temperature-independent femtosecond interfacial electron transfer from an anchored molecular electron donor to a semiconductor as acceptor. J. Phys. Chem. 100(41), 16463–16465 (1996)CrossRef
11.
go back to reference Liu, D., Fessenden, R.W., Hug, G.L., Kamat, P.V.: Dye capped semiconductor nanoclusters. Role of back electron transfer in the photosensitization of SnO\(_2\) nanocrystallites with cresyl violet aggregates. J. Phys. Chem. B 101(14), 2583–2590 (1997)CrossRef Liu, D., Fessenden, R.W., Hug, G.L., Kamat, P.V.: Dye capped semiconductor nanoclusters. Role of back electron transfer in the photosensitization of SnO\(_2\) nanocrystallites with cresyl violet aggregates. J. Phys. Chem. B 101(14), 2583–2590 (1997)CrossRef
12.
go back to reference Hagberg, D.P., Marinado, T., Karlsson, K.M., Nonomura, K., Qin, P., Boschloo, G., Brinck, T., Hagfeldt, A., Sun, L.: Tuning the HOMO and LUMO energy levels of organic chromophores for dye sensitized solar cells. J. Org. Chem. 72(25), 9550–9556 (2007)CrossRef Hagberg, D.P., Marinado, T., Karlsson, K.M., Nonomura, K., Qin, P., Boschloo, G., Brinck, T., Hagfeldt, A., Sun, L.: Tuning the HOMO and LUMO energy levels of organic chromophores for dye sensitized solar cells. J. Org. Chem. 72(25), 9550–9556 (2007)CrossRef
13.
go back to reference Chen, R., Yang, X., Tian, H., Wang, X., Hagfeldt, A., Sun, L.: Effect of tetrahydroquinoline dyes structure on the performance of organic dye-sensitized solar cells. Chem. Mater. 19(16), 4007–4015 (2007)CrossRef Chen, R., Yang, X., Tian, H., Wang, X., Hagfeldt, A., Sun, L.: Effect of tetrahydroquinoline dyes structure on the performance of organic dye-sensitized solar cells. Chem. Mater. 19(16), 4007–4015 (2007)CrossRef
14.
go back to reference Bredas, J.L., Norton, J.E., Cornil, J., Coropceanu, V.: Molecular understanding of organic solar cells: the challenges. Acc. Chem. Res. 42(11), 1691–1699 (2009)CrossRef Bredas, J.L., Norton, J.E., Cornil, J., Coropceanu, V.: Molecular understanding of organic solar cells: the challenges. Acc. Chem. Res. 42(11), 1691–1699 (2009)CrossRef
15.
go back to reference Labat, F., Ciofini, I., Hratchian, H.P., Frisch, M., Raghavachari, K., Adamo, C.: First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances. J. Am. Chem. Soc. 131(40), 14290–14298 (2009)CrossRef Labat, F., Ciofini, I., Hratchian, H.P., Frisch, M., Raghavachari, K., Adamo, C.: First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances. J. Am. Chem. Soc. 131(40), 14290–14298 (2009)CrossRef
16.
go back to reference Jamorski Jödicke, C., Lüthi, H.P.: Time-dependent density-functional theory investigation of the formation of the charge transfer excited state for a series of aromatic donor-acceptor systems. Part I. J. Chem. Phys. 117(9), 4146–4156 (2002)CrossRef Jamorski Jödicke, C., Lüthi, H.P.: Time-dependent density-functional theory investigation of the formation of the charge transfer excited state for a series of aromatic donor-acceptor systems. Part I. J. Chem. Phys. 117(9), 4146–4156 (2002)CrossRef
17.
go back to reference Preat, J., Jacquemin, D., Wathelet, V., André, J.M., Perpète, E.A.: TD-DFT investigation of the UV spectra of pyranone derivatives. J. Phys. Chem. A 110(26), 8144–8150 (2006)CrossRef Preat, J., Jacquemin, D., Wathelet, V., André, J.M., Perpète, E.A.: TD-DFT investigation of the UV spectra of pyranone derivatives. J. Phys. Chem. A 110(26), 8144–8150 (2006)CrossRef
18.
go back to reference Jamorski Jödicke, C., Lüthi, H.P.: Time-dependent density functional theory (TDDFT) study of the excited charge-transfer state formation of a series of aromatic donor-acceptor systems. J. Am. Chem. Soc. 125(1), 252–264 (2003)CrossRef Jamorski Jödicke, C., Lüthi, H.P.: Time-dependent density functional theory (TDDFT) study of the excited charge-transfer state formation of a series of aromatic donor-acceptor systems. J. Am. Chem. Soc. 125(1), 252–264 (2003)CrossRef
19.
go back to reference Cossi, M., Barone, V.: Time-dependent density functional theory for molecules in liquid solutions. J. Chem. Phys. 115(10), 4708–4717 (2001)CrossRef Cossi, M., Barone, V.: Time-dependent density functional theory for molecules in liquid solutions. J. Chem. Phys. 115(10), 4708–4717 (2001)CrossRef
20.
go back to reference Adamo, C., Barone, V.: A TDDFT study of the electronic spectrum of S-tetrazine in the gas-phase and in aqueous solution. Chem. Phys. Lett. 330(1–2), 152–160 (2000)CrossRef Adamo, C., Barone, V.: A TDDFT study of the electronic spectrum of S-tetrazine in the gas-phase and in aqueous solution. Chem. Phys. Lett. 330(1–2), 152–160 (2000)CrossRef
21.
go back to reference Adam, W., Krebs, O.: The nitroso ene reaction: a regioselective and stereoselective allylic nitrogen functionalization of mechanistic delight and synthetic potential. Chem. Rev. 103(10), 4131–4146 (2003)CrossRef Adam, W., Krebs, O.: The nitroso ene reaction: a regioselective and stereoselective allylic nitrogen functionalization of mechanistic delight and synthetic potential. Chem. Rev. 103(10), 4131–4146 (2003)CrossRef
22.
go back to reference Baerends, E.J., Ricciardi, G., Rosa, A., van Gisbergen, S.J.A.: A DFT/TDDFT interpretation of the ground and excited states of porphyrin and porphyrazine complexes. Coord. Chem. Rev. 230(1–2), 5–27 (2002)CrossRef Baerends, E.J., Ricciardi, G., Rosa, A., van Gisbergen, S.J.A.: A DFT/TDDFT interpretation of the ground and excited states of porphyrin and porphyrazine complexes. Coord. Chem. Rev. 230(1–2), 5–27 (2002)CrossRef
23.
go back to reference Casida, M.E.: Jacob’s ladder for time-dependent density-functional theory: some rungs on the way to photochemical heaven. In: Low-Lying Potential Energy Surfaces. American Chemical Society, Washington, DC, pp. 199–220 (2009) Casida, M.E.: Jacob’s ladder for time-dependent density-functional theory: some rungs on the way to photochemical heaven. In: Low-Lying Potential Energy Surfaces. American Chemical Society, Washington, DC, pp. 199–220 (2009)
24.
go back to reference Bañuelos Prieto, J.: Theoretical study of the ground and excited electronic states of pyrromethene 546 laser dye and related compounds. Chem. Phys. 296(1), 13–22 (2004)CrossRef Bañuelos Prieto, J.: Theoretical study of the ground and excited electronic states of pyrromethene 546 laser dye and related compounds. Chem. Phys. 296(1), 13–22 (2004)CrossRef
25.
go back to reference Bertolino, C.A., Ferrari, A.M., Barolo, C., Viscardi, G., Caputo, G., Coluccia, S.: Solvent effect on indocyanine dyes: a computational approach. Chem. Phys. 330(1–2), 52–59 (2006)CrossRef Bertolino, C.A., Ferrari, A.M., Barolo, C., Viscardi, G., Caputo, G., Coluccia, S.: Solvent effect on indocyanine dyes: a computational approach. Chem. Phys. 330(1–2), 52–59 (2006)CrossRef
26.
go back to reference Rohrdanz, M.A., Herbert, J.M.: Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory. J. Chem. Phys. 129(3), 034107–10 (2008)CrossRef Rohrdanz, M.A., Herbert, J.M.: Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory. J. Chem. Phys. 129(3), 034107–10 (2008)CrossRef
27.
go back to reference Peach, M.J.G., Benfield, P., Helgaker, T., Tozer, D.J.: Excitation energies in density functional theory: an evaluation and a diagnostic test. J. Chem. Phys. 128(4), 044118–9 (2008)CrossRef Peach, M.J.G., Benfield, P., Helgaker, T., Tozer, D.J.: Excitation energies in density functional theory: an evaluation and a diagnostic test. J. Chem. Phys. 128(4), 044118–9 (2008)CrossRef
28.
go back to reference Chiba, B., Tsuneda, T., Hirao, K.: Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory. J. Chem. Phys. 124(14), 144106–12 (2006)CrossRef Chiba, B., Tsuneda, T., Hirao, K.: Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory. J. Chem. Phys. 124(14), 144106–12 (2006)CrossRef
29.
go back to reference Kamiya, M., Sekino, H., Tsuneda, T., Hirao, K.: Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn–Sham method. J. Chem. Phys. 122(23), 234111–11 (2005)CrossRef Kamiya, M., Sekino, H., Tsuneda, T., Hirao, K.: Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn–Sham method. J. Chem. Phys. 122(23), 234111–11 (2005)CrossRef
30.
go back to reference Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K.: A long-range-corrected time-dependent density functional theory. J. Chem. Phys. 120(18), 8425–8433 (2004)CrossRef Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K.: A long-range-corrected time-dependent density functional theory. J. Chem. Phys. 120(18), 8425–8433 (2004)CrossRef
31.
go back to reference Jacquemin, D., Wathelet, V., Perpète, E.A., Adamo, C.: Extensive TD-DFT benchmark: singlet-excited states of organic molecules. J. Chem. Theory Comput. 5(9), 2420–2435 (2009)CrossRef Jacquemin, D., Wathelet, V., Perpète, E.A., Adamo, C.: Extensive TD-DFT benchmark: singlet-excited states of organic molecules. J. Chem. Theory Comput. 5(9), 2420–2435 (2009)CrossRef
32.
go back to reference Cherepy, N.J., Smestad, G.P., Grätzel, M., Zhang, J.Z.: Ultrafast electron injection: implications for a photoelectrochemical cell utilizing an anthocyanin dye-sensitized TiO\(_2\) nanocrystalline electrode. J. Phys. Chem. B 101(45), 9342–9351 (1997)CrossRef Cherepy, N.J., Smestad, G.P., Grätzel, M., Zhang, J.Z.: Ultrafast electron injection: implications for a photoelectrochemical cell utilizing an anthocyanin dye-sensitized TiO\(_2\) nanocrystalline electrode. J. Phys. Chem. B 101(45), 9342–9351 (1997)CrossRef
33.
go back to reference Knorr, F.J., McHale, J.L., Clark, A.E., Marchioro, A., Moser, J.E.: Dynamics of interfacial electron transfer from betanin to nanocrystalline TiO\(_2\): the pursuit of two-electron injection. J. Phys. Chem. C 119(33), 19030–19041 (2015)CrossRef Knorr, F.J., McHale, J.L., Clark, A.E., Marchioro, A., Moser, J.E.: Dynamics of interfacial electron transfer from betanin to nanocrystalline TiO\(_2\): the pursuit of two-electron injection. J. Phys. Chem. C 119(33), 19030–19041 (2015)CrossRef
34.
go back to reference Matthews, D., Infelta, P., Grätzel, M.: Calculation of the photocurrent-potential characteristic for regenerative, sensitized semiconductor electrodes. Sol. Energy Mater. Sol. Cells 44(2), 119–155 (1996)CrossRef Matthews, D., Infelta, P., Grätzel, M.: Calculation of the photocurrent-potential characteristic for regenerative, sensitized semiconductor electrodes. Sol. Energy Mater. Sol. Cells 44(2), 119–155 (1996)CrossRef
35.
go back to reference Akın, S., Açıkgöz, S., Gülen, M., Akyürek, C., Sönmezoğlu, S.: Investigation of the photoinduced electron injection processes for natural dye-sensitized solar cells: the impact of anchoring groups. RSC Adv. 6, 85125–85134 (2016)CrossRef Akın, S., Açıkgöz, S., Gülen, M., Akyürek, C., Sönmezoğlu, S.: Investigation of the photoinduced electron injection processes for natural dye-sensitized solar cells: the impact of anchoring groups. RSC Adv. 6, 85125–85134 (2016)CrossRef
36.
go back to reference Jacquemin, D., Perpète, E.A., Scalmani, G., Frisch, M.J., Kobayashi, R., Adamo, C.: Assessment of the efficiency of long-range corrected functionals for some properties of large compounds. J. Chem. Phys. 126(14), 144105–13 (2007)CrossRef Jacquemin, D., Perpète, E.A., Scalmani, G., Frisch, M.J., Kobayashi, R., Adamo, C.: Assessment of the efficiency of long-range corrected functionals for some properties of large compounds. J. Chem. Phys. 126(14), 144105–13 (2007)CrossRef
37.
go back to reference Marcus, R.: Electron transfer reactions in chemistry: theory and experiment (nobel lecture). Angew. Chem. Int. Ed. 32, 1111–1121 (1993)CrossRef Marcus, R.: Electron transfer reactions in chemistry: theory and experiment (nobel lecture). Angew. Chem. Int. Ed. 32, 1111–1121 (1993)CrossRef
38.
go back to reference Preat, J.: Photoinduced energy-transfer and electron-transfer processes in dye-sensitized solar cells: TDDFT insights for triphenylamine dyes. J. Phys. Chem. C 114(39), 16716–16725 (2010)CrossRef Preat, J.: Photoinduced energy-transfer and electron-transfer processes in dye-sensitized solar cells: TDDFT insights for triphenylamine dyes. J. Phys. Chem. C 114(39), 16716–16725 (2010)CrossRef
39.
go back to reference Pourtois, G., Beljonne, D., Cornil, J., Ratner, M.A., Brédas, J.L.: Photoinduced electron-transfer processes along molecular wires based on phenylenevinylene oligomers: a quantum-chemical insight. J. Am. Chem. Soc. 124(16), 4436–4447 (2002)CrossRef Pourtois, G., Beljonne, D., Cornil, J., Ratner, M.A., Brédas, J.L.: Photoinduced electron-transfer processes along molecular wires based on phenylenevinylene oligomers: a quantum-chemical insight. J. Am. Chem. Soc. 124(16), 4436–4447 (2002)CrossRef
40.
go back to reference Fitri, A., Benjelloun, 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. Spectrochim. Acta A Mol. Biomol. Spectrosc. 132(C), 232–238 (2014)CrossRef Fitri, A., Benjelloun, 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. Spectrochim. Acta A Mol. Biomol. Spectrosc. 132(C), 232–238 (2014)CrossRef
41.
go back to reference Ding, W.L., Wang, D.M., Geng, Z.Y., Zhao, X.L., Xu, W.B.: Density functional theory characterization and verification of high-performance indoline dyes with D-A-\(\pi\)-A architecture for dye-sensitized solar cells. Dyes Pigments 98(1), 125–135 (2013)CrossRef Ding, W.L., Wang, D.M., Geng, Z.Y., Zhao, X.L., Xu, W.B.: Density functional theory characterization and verification of high-performance indoline dyes with D-A-\(\pi\)-A architecture for dye-sensitized solar cells. Dyes Pigments 98(1), 125–135 (2013)CrossRef
42.
go back to reference Hsu, C.P.: The electronic couplings in electron transfer and excitation energy transfer. Acc. Chem. Res. 42(4), 509–518 (2009)CrossRef Hsu, C.P.: The electronic couplings in electron transfer and excitation energy transfer. Acc. Chem. Res. 42(4), 509–518 (2009)CrossRef
43.
go back to reference Katoh, R., Furube, A., Yoshihara, T., Hara, K., Fujihashi, G., Takano, S., Murata, S., Arakawa, H., Tachiya, M.: Efficiencies of electron injection from excited N3 dye into nanocrystalline semiconductor (ZrO\(_2\), TiO\(_2\), ZnO, Nb\(_2\)O\(_5\), SnO\(_2\), In\(_2\)O\(_3\)) films. J. Phys. Chem. B 108(15), 4818–4822 (2004)CrossRef Katoh, R., Furube, A., Yoshihara, T., Hara, K., Fujihashi, G., Takano, S., Murata, S., Arakawa, H., Tachiya, M.: Efficiencies of electron injection from excited N3 dye into nanocrystalline semiconductor (ZrO\(_2\), TiO\(_2\), ZnO, Nb\(_2\)O\(_5\), SnO\(_2\), In\(_2\)O\(_3\)) films. J. Phys. Chem. B 108(15), 4818–4822 (2004)CrossRef
44.
go back to reference 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(3), 5461–5481 (2013)CrossRef 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(3), 5461–5481 (2013)CrossRef
45.
go back to reference Fan, W.: Incorporation of thiadiazole derivatives as \(\pi\)-spacer to construct efficient metal-free organic dye sensitizers for dye-sensitized solar cells: a theoretical study. Commun. Comput. Chem. 1, 152–170 (2013)CrossRef Fan, W.: Incorporation of thiadiazole derivatives as \(\pi\)-spacer to construct efficient metal-free organic dye sensitizers for dye-sensitized solar cells: a theoretical study. Commun. Comput. Chem. 1, 152–170 (2013)CrossRef
46.
go back to reference Tian, H., Yang, X., Pan, J., Chen, R., Liu, M., Zhang, Q., Hagfeldt, A., Sun, L.: A triphenylamine dye model for the study of intramolecular energy transfer and charge transfer in dye-sensitized solar cells. Adv. Funct. Mater. 18(21), 3461–3468 (2008)CrossRef Tian, H., Yang, X., Pan, J., Chen, R., Liu, M., Zhang, Q., Hagfeldt, A., Sun, L.: A triphenylamine dye model for the study of intramolecular energy transfer and charge transfer in dye-sensitized solar cells. Adv. Funct. Mater. 18(21), 3461–3468 (2008)CrossRef
47.
go back to reference Zhang, Z., Zou, L., Ren, A., Liu, Y., Feng, J., Sun, C.: Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene copolymers. Dyes Pigments 96, 349–363 (2013)CrossRef Zhang, Z., Zou, L., Ren, A., Liu, Y., Feng, J., Sun, C.: Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene copolymers. Dyes Pigments 96, 349–363 (2013)CrossRef
48.
go back to reference 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 Chem. 236, 35–40 (2012)CrossRef 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 Chem. 236, 35–40 (2012)CrossRef
49.
go back to reference Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, Jr., J.A., Peralta, J.E., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, O., Foresman, J.B., Ortiz, J.V., Cioslowski, J., Fox, D.J.: Gaussian 09 Revision E.01, Gaussian Inc., Wallingford CT (2009) Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, Jr., J.A., Peralta, J.E., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, O., Foresman, J.B., Ortiz, J.V., Cioslowski, J., Fox, D.J.: Gaussian 09 Revision E.01, Gaussian Inc., Wallingford CT (2009)
50.
go back to reference Peverati, R., Truhlar, D.G.: Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics. Phys. Chem. Chem. Phys. 14(47), 16187–16191 (2012)CrossRef Peverati, R., Truhlar, D.G.: Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics. Phys. Chem. Chem. Phys. 14(47), 16187–16191 (2012)CrossRef
51.
go back to reference Krishnan, R., Binkley, J.S., Seeger, R., Pople, J.A.: Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J. Chem. Phys. 72(1), 650–654 (1980)CrossRef Krishnan, R., Binkley, J.S., Seeger, R., Pople, J.A.: Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J. Chem. Phys. 72(1), 650–654 (1980)CrossRef
52.
go back to reference Kim, B., Chung, K., Kim, J.: Molecular design principle of all-organic dyes for dye-sensitized solar cells. Chem. A Eur. J. 19, 5220–5230 (2013)CrossRef Kim, B., Chung, K., Kim, J.: Molecular design principle of all-organic dyes for dye-sensitized solar cells. Chem. A Eur. J. 19, 5220–5230 (2013)CrossRef
53.
go back to reference Zhu, W., Wu, Y., Wang, S., Li, W., Li, X., Chen, J., Wang, Z.S., Tian, H.: Organic D-A-\(\pi\)-A solar cell sensitizers with improved stability and spectral response. Adv. Funct. Mater. 21(4), 756–763 (2011)CrossRef Zhu, W., Wu, Y., Wang, S., Li, W., Li, X., Chen, J., Wang, Z.S., Tian, H.: Organic D-A-\(\pi\)-A solar cell sensitizers with improved stability and spectral response. Adv. Funct. Mater. 21(4), 756–763 (2011)CrossRef
54.
go back to reference Lakshmanakumar, M., Sriram, S., Balamurugan, D.: Performance analysis of TiO\(_2\)-flavylium compound-based dye-sensitized solar cell (DSSC): a DFT-TDDFT approach. J. Comput. Electron. 17, 1143–1152 (2018)CrossRef Lakshmanakumar, M., Sriram, S., Balamurugan, D.: Performance analysis of TiO\(_2\)-flavylium compound-based dye-sensitized solar cell (DSSC): a DFT-TDDFT approach. J. Comput. Electron. 17, 1143–1152 (2018)CrossRef
55.
go back to reference Jin, X., Li, D., Sun, L., Wang, C.L., Bai, F.Q.: Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells. RSC Adv. 8, 19804–19810 (2018)CrossRef Jin, X., Li, D., Sun, L., Wang, C.L., Bai, F.Q.: Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells. RSC Adv. 8, 19804–19810 (2018)CrossRef
Metadata
Title
Electron injection in anthocyanidin and betalain dyes for dye-sensitized solar cells: a DFT approach
Authors
Aanuoluwapo Raphael Obasuyi
Daniel Glossman-Mitnik
Norma Flores-Holguín
Publication date
09-04-2019
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 2/2019
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-019-01331-5

Other articles of this Issue 2/2019

Journal of Computational Electronics 2/2019 Go to the issue