Can nitro groups really anchor onto TiO2? Case study of dye-to-TiO2 adsorption using azo dyes with NO2 substituents

Zhang, Lei; Cole, Jacqueline M.

doi:10.1039/c6cp02294d

Title: Can nitro groups really anchor onto TiO₂? Case study of dye-to-TiO₂ adsorption using azo dyes with NO₂ substituents

Journal Article · Tue Jun 21 00:00:00 EDT 2016 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c6cp02294d· OSTI ID:1352676

Zhang, Lei ^[1]; Cole, Jacqueline M. ^[2]

Nanjing Univ. of Information Science and Technology (China). Dept. of Physics; Univ. of Cambridge (United Kingdom). Cavendish Lab.
Univ. of Cambridge (United Kingdom). Cavendish Lab. Dept. of Chemical Engineering and Biotechnology; Argonne National Lab. (ANL), Argonne, IL (United States); STFC Rutherford Appleton Lab., Didcot (United Kingdom). ISIS Neutron and Muon Facility

The nitro group has recently been suggested as a new type of anchor for dye-sensitized solar cells (DSSCs) and has shown promising optoelectronic properties. Considering the excellent electron withdrawing ability of the nitro group and wider materials selection brought about by this substituent, it is helpful to evaluate the interfacial structures and photophysics of more organic dyes where NO₂ poses as the dye-to-TiO₂ anchor. A computational study on a family of azo dyes bearing a nitro group is presented in this paper, where the effect of certain side groups on their optical properties is examined. Both isolated dye molecules and dye/TiO₂ nanocomposites are studied via density functional theory and time-dependent density functional theory, with complementary experimental UV/vis absorption spectroscopy and photovoltaic device testing. Results demonstrate that these nitro-containing dyes prefer a monodentate anchoring mode on a TiO₂ cluster. These nitro dyes reveal weak, but non-negligible, adsorption onto TiO₂; yet, very low photovoltaic performance once incorporated into a DSSC device. Finally, this poor delivery of nitro groups as DSSC anchors is ostensibly inconsistent with previous findings; but is rationalized via the “auxiliary anchor” concept.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Univ. of Cambridge (United Kingdom); Nanjing Univ. of Information Science and Technology (China)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Engineering and Physical Sciences Research Council (EPSRC); Nanjing Univ. of Information Science and Technology (China)

Contributing Organization:: STFC Rutherford Appleton Lab., Didcot (United Kingdom)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1352676

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 18, Issue 28; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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References (65)

A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO₂ films O'Regan, Brian; Grätzel, Michael Nature, Vol. 353, Issue 6346, p. 737-740 https://doi.org/10.1038/353737a0	journal	October 1991
Dye-sensitized solar cells Grätzel, Michael Journal of Photochemistry and Photobiology C: Photochemistry Reviews, Vol. 4, Issue 2, p. 145-153 https://doi.org/10.1016/S1389-5567(03)00026-1	journal	October 2003
Recent Advances in Sensitized Mesoscopic Solar Cells Grätzel, Michael Accounts of Chemical Research, Vol. 42, Issue 11, p. 1788-1798 https://doi.org/10.1021/ar900141y	journal	November 2009
Molecular Engineering of Organic Sensitizers for Solar Cell Applications Kim, Sanghoon; Lee, Jae Kwan; Kang, Sang Ook Journal of the American Chemical Society, Vol. 128, Issue 51 https://doi.org/10.1021/ja066376f	journal	December 2006
The renaissance of dye-sensitized solar cells Hardin, Brian E.; Snaith, Henry J.; McGehee, Michael D. Nature Photonics, Vol. 6, Issue 3 https://doi.org/10.1038/nphoton.2012.22	journal	February 2012
Photoelectrochemical cells Grätzel, Michael Nature, Vol. 414, Issue 6861 https://doi.org/10.1038/35104607	journal	November 2001
Synthesis, Characterization, and DFT-TDDFT Computational Study of a Ruthenium Complex Containing a Functionalized Tetradentate Ligand Barolo, C.; Nazeeruddin, Md. K.; Fantacci, Simona Inorganic Chemistry, Vol. 45, Issue 12 https://doi.org/10.1021/ic051970w	journal	June 2006
Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers Nazeeruddin, Mohammad K.; De Angelis, Filippo; Fantacci, Simona Journal of the American Chemical Society, Vol. 127, Issue 48 https://doi.org/10.1021/ja052467l	journal	December 2005
A highly efficient organic sensitizer for dye-sensitized solar cells Hwang, Suyoung; Lee, Jung Ho; Park, Chanmoo Chemical Communications, Issue 46 https://doi.org/10.1039/b709859f	journal	January 2007
Dye-Sensitized Solar Cells Based on Donor-π-Acceptor Fluorescent Dyes with a Pyridine Ring as an Electron-Withdrawing-Injecting Anchoring Group Ooyama, Yousuke; Nagano, Tomoya; Inoue, Shogo Chemistry - A European Journal, Vol. 17, Issue 52 https://doi.org/10.1002/chem.201101923	journal	November 2011
Molecular Design of Coumarin Dyes for Efficient Dye-Sensitized Solar Cells Hara, Kohjiro; Sato, Tadatake; Katoh, Ryuzi The Journal of Physical Chemistry B, Vol. 107, Issue 2 https://doi.org/10.1021/jp026963x	journal	January 2003
A coumarin-derivative dye sensitized nanocrystalline TiO2 solar cell having a high solar-energy conversion efficiency up to 5.6% Hara, Kohjiro; Sayama, Kazuhiro; Arakawa, Hironori Chemical Communications, Issue 6 https://doi.org/10.1039/b010058g	journal	January 2001
Engineering of Efficient Panchromatic Sensitizers for Nanocrystalline TiO ₂ -Based Solar Cells Nazeeruddin, Mohammad K.; Péchy, Peter; Renouard, Thierry Journal of the American Chemical Society, Vol. 123, Issue 8 https://doi.org/10.1021/ja003299u	journal	February 2001
Dye-Sensitized Solar Cells Based On Donor-Acceptor π-Conjugated Fluorescent Dyes with a Pyridine Ring as an Electron-Withdrawing Anchoring Group Ooyama, Yousuke; Inoue, Shogo; Nagano, Tomoya Angewandte Chemie, Vol. 123, Issue 32 https://doi.org/10.1002/ange.201102552	journal	June 2011
Molecular Origins of Optoelectronic Properties in Coumarin Dyes: Toward Designer Solar Cell and Laser Applications Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G. The Journal of Physical Chemistry A, Vol. 116, Issue 1 https://doi.org/10.1021/jp209925y	journal	December 2011
Porphyrin-Sensitized Solar Cells: Effect of Carboxyl Anchor Group Orientation on the Cell Performance Hart, Aaron S.; Kc, Chandra B.; Gobeze, Habtom B. ACS Applied Materials & Interfaces, Vol. 5, Issue 11 https://doi.org/10.1021/am401201q	journal	May 2013
Axial anchoring designed silicon–porphyrin sensitizers for efficient dye-sensitized solar cells Liu, Jing; Yang, Xichuan; Sun, Licheng Chemical Communications, Vol. 49, Issue 100 https://doi.org/10.1039/c3cc46581k	journal	January 2013
What Is the Best Anchoring Group for a Dye in a Dye-Sensitized Solar Cell? Ambrosio, Francesco; Martsinovich, Natalia; Troisi, Alessandro The Journal of Physical Chemistry Letters, Vol. 3, Issue 11 https://doi.org/10.1021/jz300520p	journal	May 2012
Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO ₂ Sensitization Xiao, Dequan; Martini, Lauren A.; Snoeberger, Robert C. Journal of the American Chemical Society, Vol. 133, Issue 23 https://doi.org/10.1021/ja2020313	journal	June 2011
Salicylic Acid As a Tridentate Anchoring Group for azo -Bridged Zinc Porphyrin in Dye-Sensitized Solar Cells Gou, Faliang; Jiang, Xu; Li, Bo ACS Applied Materials & Interfaces, Vol. 5, Issue 23 https://doi.org/10.1021/am403987b	journal	November 2013
Zinc(II) Tetraarylporphyrins Anchored to TiO ₂ , ZnO, and ZrO ₂ Nanoparticle Films through Rigid-Rod Linkers Rochford, Jonathan; Galoppini, Elena Langmuir, Vol. 24, Issue 10 https://doi.org/10.1021/la703845u	journal	May 2008
Anchor Group versus Conjugation: Toward the Gap-State Engineering of Functionalized ZnO(101̅0) Surface for Optoelectronic Applications Calzolari, Arrigo; Ruini, Alice; Catellani, Alessandra Journal of the American Chemical Society, Vol. 133, Issue 15 https://doi.org/10.1021/ja1101008	journal	April 2011
Effect of Anchoring Group on Electron Injection and Recombination Dynamics in Organic Dye-Sensitized Solar Cells Wiberg, Joanna; Marinado, Tannia; Hagberg, Daniel P. The Journal of Physical Chemistry C, Vol. 113, Issue 9 https://doi.org/10.1021/jp8101139	journal	February 2009
Relating Electron Donor and Carboxylic Acid Anchoring Substitution Effects in Azo Dyes to Dye-Sensitized Solar Cell Performance Zhang, Lei; Cole, Jacqueline M.; Waddell, Paul G. ACS Sustainable Chemistry & Engineering, Vol. 1, Issue 11 https://doi.org/10.1021/sc400183t	journal	August 2013
Anchoring Groups for Dye-Sensitized Solar Cells Zhang, Lei; Cole, Jacqueline M. ACS Applied Materials & Interfaces, Vol. 7, Issue 6 https://doi.org/10.1021/am507334m	journal	February 2015
Dye-Sensitized Solar Cells Hagfeldt, Anders; Boschloo, Gerrit; Sun, Licheng Chemical Reviews, Vol. 110, Issue 11 https://doi.org/10.1021/cr900356p	journal	November 2010
Hydroxamate Anchors for Improved Photoconversion in Dye-Sensitized Solar Cells Brewster, Timothy P.; Konezny, Steven J.; Sheehan, Stafford W. Inorganic Chemistry, Vol. 52, Issue 11 https://doi.org/10.1021/ic4010856	journal	May 2013
Effect of Different Anchoring Groups on the Adsorption of Photoactive Compounds on the Anatase (101) Surface Hirva, Pipsa; Haukka, Matti Langmuir, Vol. 26, Issue 22 https://doi.org/10.1021/la102468s	journal	November 2010
Organic dyes with a novel anchoring group for dye-sensitized solar cell applications Baik, Chul; Kim, Duckhyun; Kang, Moon-Sung Journal of Photochemistry and Photobiology A: Chemistry, Vol. 201, Issue 2-3 https://doi.org/10.1016/j.jphotochem.2008.10.018	journal	January 2009
Stable Dyes Containing Double Acceptors without COOH as Anchors for Highly Efficient Dye-Sensitized Solar Cells Mao, Jiangyi; He, Nannan; Ning, Zhijun Angewandte Chemie International Edition, Vol. 51, Issue 39 https://doi.org/10.1002/anie.201204948	journal	August 2012
Nitro group as a new anchoring group for organic dyes in dye-sensitized solar cells Cong, Jiayan; Yang, Xichuan; Liu, Jing Chemical Communications, Vol. 48, Issue 53 https://doi.org/10.1039/c2cc31516e	journal	January 2012
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
6-31G* basis set for third-row atoms Rassolov, Vitaly A.; Ratner, Mark A.; Pople, John A. Journal of Computational Chemistry, Vol. 22, Issue 9 https://doi.org/10.1002/jcc.1058	journal	January 2001
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Development of density functionals for thermochemical kinetics Boese, A. Daniel; Martin, Jan M. L. The Journal of Chemical Physics, Vol. 121, Issue 8 https://doi.org/10.1063/1.1774975	journal	August 2004
Vectorizable algorithm for green function and many-body perturbation methods Zakrzewski, Vyacheslav G.; von Niessen, Wolfgang Journal of Computational Chemistry, Vol. 14, Issue 1 https://doi.org/10.1002/jcc.540140105	journal	January 1993
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects Miertuš, S.; Scrocco, E.; Tomasi, J. Chemical Physics, Vol. 55, Issue 1 https://doi.org/10.1016/0301-0104(81)85090-2	journal	February 1981
Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations Foresman, James B.; Keith, Todd A.; Wiberg, Kenneth B. The Journal of Physical Chemistry, Vol. 100, Issue 40 https://doi.org/10.1021/jp960488j	journal	January 1996
Crystallographic studies and physicochemical properties of π-electron compounds. III. Stabilization energy and the Kekulé structure contributions derived from experimental bond lengths Krygowski, T. M.; Anulewicz, R.; Kruszewski, J. Acta Crystallographica Section B Structural Science, Vol. 39, Issue 6 https://doi.org/10.1107/S0108768183003328	journal	December 1983
Natural bond orbital (NBO) analysis of the angular group induced bond alternation (AGIBA) substituent effect Oziminski, Wojciech P.; Krygowski, Tadeusz M. Journal of Physical Organic Chemistry, Vol. 23, Issue 6 https://doi.org/10.1002/poc.1647	journal	February 2010
Solid-State Dilution of Dihydroxybenzophenones with 4,13-Diaza-18-crown-6 for Photocrystallographic Studies Cole, Jacqueline M.; Waddell, Paul G.; Jayatilaka, Dylan Crystal Growth & Design, Vol. 12, Issue 5 https://doi.org/10.1021/cg201558h	journal	April 2012
Molecular origins of commercial laser dye functionality in azacoumarins and 2-quinolones: LD 425, LD 489 and LD 473 Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G. Acta Crystallographica Section B Structural Science, Vol. 67, Issue 6 https://doi.org/10.1107/S0108768111037311	journal	October 2011
A charge density study of an intramolecular charge-transfer quinoid compound with strong NLO properties Srinivasa Gopalan, R.; Kulkarni, Giridhar U.; Ravi, M. New Journal of Chemistry, Vol. 25, Issue 9 https://doi.org/10.1039/b103117c	journal	January 2001
Organic materials for second-harmonic generation: advances in relating structure to function Cole, Jacqueline M. Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, Vol. 361, Issue 1813 https://doi.org/10.1098/rsta.2003.1271	journal	November 2003
Optical Properties and Aggregation of Phenothiazine-Based Dye-Sensitizers for Solar Cells Applications: A Combined Experimental and Computational Investigation Agrawal, Saurabh; Pastore, Mariachiara; Marotta, Gabriele The Journal of Physical Chemistry C, Vol. 117, Issue 19 https://doi.org/10.1021/jp4026305	journal	May 2013
Aggregation of Organic Dyes on TiO ₂ in Dye-Sensitized Solar Cells Models: An ab Initio Investigation Pastore, Mariachiara; De Angelis, Filippo ACS Nano, Vol. 4, Issue 1 https://doi.org/10.1021/nn901518s	journal	December 2009
Time-dependent density functional theory study of the absorption spectrum of [Ru(4,4′-COOH-2,2′-bpy)2(NCS)2] in water solution: influence of the pH De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella Chemical Physics Letters, Vol. 389, Issue 1-3 https://doi.org/10.1016/j.cplett.2004.03.074	journal	May 2004
Alignment of the dye’s molecular levels with the TiO ₂ band edges in dye-sensitized solar cells: a DFT–TDDFT study De Angelis, Filippo; Fantacci, Simona; Selloni, Annabella Nanotechnology, Vol. 19, Issue 42 https://doi.org/10.1088/0957-4484/19/42/424002	journal	September 2008
Computational Investigation of Dye–Iodine Interactions in Organic Dye-Sensitized Solar Cells Pastore, Mariachiara; Mosconi, Edoardo; De Angelis, Filippo The Journal of Physical Chemistry C, Vol. 116, Issue 9 https://doi.org/10.1021/jp300095z	journal	February 2012
First-Principles Computational Modeling of Fluorescence Resonance Energy Transfer in Co-Sensitized Dye Solar Cells Pastore, Mariachiara; Angelis, Filippo De The Journal of Physical Chemistry Letters, Vol. 3, Issue 16 https://doi.org/10.1021/jz300839e	journal	July 2012
Energy levels, charge injection, charge recombination and dye regeneration dynamics for donor–acceptor π-conjugated organic dyes in mesoscopic TiO2 sensitized solar cells Planells, Miquel; Pellejà, Laia; Clifford, John N. Energy & Environmental Science, Vol. 4, Issue 5 https://doi.org/10.1039/c1ee01060c	journal	January 2011
Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment Anselmi, Chiara; Mosconi, Edoardo; Pastore, Mariachiara Physical Chemistry Chemical Physics, Vol. 14, Issue 46 https://doi.org/10.1039/c2cp43006a	journal	January 2012
Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective Pastore, Mariachiara; De Angelis, Filippo The Journal of Physical Chemistry Letters, Vol. 4, Issue 6 https://doi.org/10.1021/jz302147v	journal	March 2013
Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO ₂ Nanoclusters Sánchez-de-Armas, Rocío; Oviedo López, Jaime; A. San-Miguel, Miguel Journal of Chemical Theory and Computation, Vol. 6, Issue 9 https://doi.org/10.1021/ct100289t	journal	August 2010
Coumarin derivatives for dye sensitized solar cells: a TD-DFT study Sánchez-de-Armas, Rocío; San Miguel, Miguel Ángel; Oviedo, Jaime Phys. Chem. Chem. Phys., Vol. 14, Issue 1 https://doi.org/10.1039/C1CP22058F	journal	January 2012
TiO ₂ -Assisted Photoisomerization of Azo Dyes Using Self-Assembled Monolayers: Case Study on para -Methyl Red Towards Solar-Cell Applications Zhang, Lei; Cole, Jacqueline M. ACS Applied Materials & Interfaces, Vol. 6, Issue 5 https://doi.org/10.1021/am500308d	journal	February 2014
Variation in Optoelectronic Properties of Azo Dye-Sensitized TiO ₂ Semiconductor Interfaces with Different Adsorption Anchors: Carboxylate, Sulfonate, Hydroxyl and Pyridyl Groups Zhang, Lei; Cole, Jacqueline M.; Dai, Chencheng ACS Applied Materials & Interfaces, Vol. 6, Issue 10 https://doi.org/10.1021/am502186k	journal	May 2014
Photoisomerization in different classes of azobenzene Bandara, H. M. Dhammika; Burdette, Shawn C. Chem. Soc. Rev., Vol. 41, Issue 5 https://doi.org/10.1039/C1CS15179G	journal	January 2012
Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: from accurate absorption maximum prediction to virtual dye screening Kantchev, Eric Assen B.; Norsten, Tyler B.; Sullivan, Michael B. Organic & Biomolecular Chemistry, Vol. 10, Issue 33 https://doi.org/10.1039/c2ob25806d	journal	January 2012
X-ray and molecular modelling studies of 4-[N-alkylamino]azobenzene dyes He, Liang; El-Shafei, Ahmed; Freeman, Harold S. Dyes and Pigments, Vol. 82, Issue 3 https://doi.org/10.1016/j.dyepig.2009.01.013	journal	September 2009
Review of quantitative structure-activity/property relationship studies of dyes: recent advances and perspectives Luan, Feng; Xu, Xuan; Liu, Huitao Coloration Technology, Vol. 129, Issue 3 https://doi.org/10.1111/cote.12027	journal	April 2013
First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives Labat, Frédéric; Le Bahers, Tangui; Ciofini, Ilaria Accounts of Chemical Research, Vol. 45, Issue 8 https://doi.org/10.1021/ar200327w	journal	April 2012
Computational modelling of TiO ₂ surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination Pastore, Mariachiara; De Angelis, Filippo Phys. Chem. Chem. Phys., Vol. 14, Issue 2 https://doi.org/10.1039/C1CP22663K	journal	January 2012
Density Functional Theory Study of Formic Acid Adsorption on Anatase TiO ₂ (001): Geometries, Energetics, and Effects of Coverage, Hydration, and Reconstruction Gong, Xue-Qing; Selloni, Annabella; Vittadini, Andrea The Journal of Physical Chemistry B, Vol. 110, Issue 6 https://doi.org/10.1021/jp056572t	journal	February 2006
High-conversion-efficiency organic dye-sensitized solar cells: molecular engineering on D–A–π-A featured organic indoline dyes Wu, Yongzhen; Marszalek, Magdalena; Zakeeruddin, Shaik M. Energy & Environmental Science, Vol. 5, Issue 8 https://doi.org/10.1039/c2ee22108j	journal	January 2012

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Title: Can nitro groups really anchor onto TiO2? Case study of dye-to-TiO2 adsorption using azo dyes with NO2 substituents

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Title: Can nitro groups really anchor onto TiO₂? Case study of dye-to-TiO₂ adsorption using azo dyes with NO₂ substituents