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

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.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: Engineering and Physical Sciences Research Council (EPSRC) (United Kingdom); Nanjing Univ. of Information Science and Technology (China); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

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

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1352676

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

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Related Subjects

14 SOLAR ENERGY
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Azo
DFT
Dye-sensitized solar cell
Nitro
Optoelectric material
TDDFT