Revealing the Influence of Cyano in Anchoring Groups of Organic Dyes on Adsorption Stability and Photovoltaic Properties for Dye-Sensitized Solar Cells

Overview

Journal Sci Rep

Specialty Science

Date 2017 Jul 12

PMID 28694516

Citations 7

Authors

Wei-Chieh Chen

Santhanamoorthi Nachimuthu

Jyh-Chiang Jiang

Affiliations

Soon will be listed here.

Abstract

Determining an ideal adsorption configuration for a dye on the semiconductor surface is an important task in improving the overall efficiency of dye-sensitized solar cells. Here, we present a detailed investigation of different adsorption configurations of designed model dyes on TiO anatase (101) surface using first principles methods. Particularly, we aimed to investigate the influence of cyano group in the anchoring part of dye on its adsorption stability and the overall photovoltaic properties such as open circuit voltage, electron injection ability to the surface. Our results indicate that the inclusion of cyano group increases the stability of adsorption only when it adsorbs via CN with the surface and it decreases the photovoltaic properties when it does not involve in binding. In addition, we also considered full dyes based on the results of model dyes and investigated the different strength of acceptor abilities on stability and electron injection ability. Among the various adsorption configurations considered here, the bidentate bridging mode (A3) is more appropriate one which has higher electron injection ability, larger V value and more importantly it has higher dye loading on the surface.

Citing Articles

The Effect of Conjugated Nitrile Structures as Acceptor Moieties on the Photovoltaic Properties of Dye-Sensitized Solar Cells: DFT and TD-DFT Investigation.

Tommalieh M, Aljameel A, Hussein R, Al-Heuseen K, Alghamdi S, Alrub S Int J Mol Sci. 2024; 25(13).

PMID: 39000245 PMC: 11241837. DOI: 10.3390/ijms25137138.

Designing Efficient Metal-Free Dye-Sensitized Solar Cells: A Detailed Computational Study.

Mustafa F, Abdel Khalek A, Mahboob A, Abdel-Latif M Molecules. 2023; 28(17).

PMID: 37687006 PMC: 10488533. DOI: 10.3390/molecules28176177.

Model systems for dye-sensitized solar cells: cyanidin-silver nanocluster hybrids at TiO support.

Buzancic Milosavljevic M, Mravak A, Peric Bakulic M, Bonacic-Koutecky V RSC Adv. 2023; 13(9):6010-6016.

PMID: 36816089 PMC: 9936599. DOI: 10.1039/d3ra00165b.

Effects of co-adsorption on interfacial charge transfer in a quantum dot@dye composite.

Cui P, Xue Y Nanoscale Res Lett. 2021; 16(1):147.

PMID: 34542732 PMC: 8452815. DOI: 10.1186/s11671-021-03604-0.

Effect of π-Conjugated Spacer in N-Alkylphenoxazine-Based Sensitizers Containing Double Anchors for Dye-Sensitized Solar Cells.

Yen Y, Indumathi V Polymers (Basel). 2021; 13(8).

PMID: 33923398 PMC: 8074064. DOI: 10.3390/polym13081304.

References

Yella A, Lee H, Tsao H, Yi C, Chandiran A, Nazeeruddin M . Porphyrin-sensitized solar cells with cobalt (II/III)-based redox electrolyte exceed 12 percent efficiency. Science. 2011; 334(6056):629-34. DOI: 10.1126/science.1209688. View

Dion M, Rydberg H, Schroder E, Langreth D, Lundqvist B . van der Waals density functional for general geometries. Phys Rev Lett. 2004; 92(24):246401. DOI: 10.1103/PhysRevLett.92.246401. View

Wilson J, Idriss H . Structure sensitivity and photocatalytic reactions of semiconductors. Effect of the last layer atomic arrangement. J Am Chem Soc. 2002; 124(38):11284-5. DOI: 10.1021/ja027155m. View

Nazeeruddin M, Zakeeruddin S, Humphry-Baker R, Jirousek M, Liska P, Vlachopoulos N . Acid-Base Equilibria of (2,2'-Bipyridyl-4,4'-dicarboxylic acid)ruthenium(II) Complexes and the Effect of Protonation on Charge-Transfer Sensitization of Nanocrystalline Titania. Inorg Chem. 2001; 38(26):6298-6305. DOI: 10.1021/ic990916a. View

Nazeeruddin M, De Angelis F, Fantacci S, Selloni A, Viscardi G, Liska P . Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers. J Am Chem Soc. 2005; 127(48):16835-47. DOI: 10.1021/ja052467l. View

Ooyama Y, Yamaguchi N, Imae I, Komaguchi K, Ohshita J, Harima Y . Dye-sensitized solar cells based on D-π-A fluorescent dyes with two pyridyl groups as an electron-withdrawing-injecting anchoring group. Chem Commun (Camb). 2013; 49(25):2548-50. DOI: 10.1039/c3cc40498f. View

Tsai H, Hu J, Tan C, Sheng Y, Chiu C . First-Principle Characterization of the Adsorption Configurations of Cyanoacrylic Dyes on TiO Film for Dye-Sensitized Solar Cells. J Phys Chem A. 2016; 120(44):8813-8822. DOI: 10.1021/acs.jpca.6b08752. View

Zhang F, Ma W, Jiao Y, Wang J, Shan X, Li H . Precise identification and manipulation of adsorption geometry of donor-π-acceptor dye on nanocrystalline TiO₂ films for improved photovoltaics. ACS Appl Mater Interfaces. 2014; 6(24):22359-69. DOI: 10.1021/am506365a. View

Hagfeldt A, Boschloo G, Sun L, Kloo L, Pettersson H . Dye-sensitized solar cells. Chem Rev. 2010; 110(11):6595-663. DOI: 10.1021/cr900356p. View

10.

Hara K, Wang Z, Sato T, Furube A, Katoh R, Sugihara H . Oligothiophene-containing coumarin dyes for efficient dye-sensitized solar cells. J Phys Chem B. 2006; 109(32):15476-82. DOI: 10.1021/jp0518557. View

11.

Nazeeruddin M, Pechy P, Renouard T, Zakeeruddin S, Humphry-Baker R, Comte P . Engineering of efficient panchromatic sensitizers for nanocrystalline TiO(2)-based solar cells. J Am Chem Soc. 2001; 123(8):1613-24. DOI: 10.1021/ja003299u. View

12.

Lewis N . Toward cost-effective solar energy use. Science. 2007; 315(5813):798-801. DOI: 10.1126/science.1137014. View

13.

Marinado T, Hagberg D, Hedlund M, Edvinsson T, Johansson E, Boschloo G . Rhodanine dyes for dye-sensitized solar cells : spectroscopy, energy levels and photovoltaic performance. Phys Chem Chem Phys. 2008; 11(1):133-41. DOI: 10.1039/b812154k. View

14.

Pastore M, De Angelis F . Computational modelling of TiO2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination. Phys Chem Chem Phys. 2011; 14(2):920-8. DOI: 10.1039/c1cp22663k. View

15.

Kley C, Dette C, Rinke G, Patrick C, cechal J, Jung S . Atomic-scale observation of multiconformational binding and energy level alignment of ruthenium-based photosensitizers on TiO2 anatase. Nano Lett. 2014; 14(2):563-9. DOI: 10.1021/nl403717d. View

16.

Kresse , Furthmuller . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B Condens Matter. 1996; 54(16):11169-11186. DOI: 10.1103/physrevb.54.11169. View

17.

Hagberg D, Edvinsson T, Marinado T, Boschloo G, Hagfeldt A, Sun L . A novel organic chromophore for dye-sensitized nanostructured solar cells. Chem Commun (Camb). 2006; (21):2245-7. DOI: 10.1039/b603002e. View

18.

Lee K, Gomez M, Elouatik S, Demopoulos G . Further understanding of the adsorption mechanism of N719 sensitizer on anatase TiO2 films for DSSC applications using vibrational spectroscopy and confocal Raman imaging. Langmuir. 2010; 26(12):9575-83. DOI: 10.1021/la100137u. View

19.

Manzhos S, Segawa H, Yamashita K . The effect of ligand substitution and water co-adsorption on the adsorption dynamics and energy level matching of amino-phenyl acid dyes on TiO2. Phys Chem Chem Phys. 2011; 14(5):1749-55. DOI: 10.1039/c2cp23039a. View

20.

Nachimuthu S, Lai K, Taufany F, Jiang J . Theoretical study on molecular design and optical properties of organic sensitizers. Phys Chem Chem Phys. 2014; 16(29):15389-99. DOI: 10.1039/c4cp01653j. View