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Issue 19, 2013
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Combined experimental and theoretical investigation of the hemi-squaraine/TiO2 interface for dye sensitized solar cells

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Abstract

A simple hemi-squaraine dye (CT1) has been studied as a TiO2 sensitizer for application in dye sensitized solar cells (DSCs) by means of a combined experimental and theoretical investigation. This molecule is a prototype dye presenting an innovative anchoring group: the squaric acid moiety. Ab initio calculations based on Density Functional Theory (DFT) predict that this acid spontaneously deprotonates at the anatase (101) surface forming chemical bonds that are stronger than the ones formed by other linkers (e.g. cathecol and isonicotinic acid). Moreover an analysis of the electronic structure of the hybrid interface reveals the formation of a type II heterostructure ensuring adiabatic electron transfer from the molecule to the oxide. DSCs containing hemi-squaraine dyes were assembled, characterized and their performances compared to state of the art cells. Experimental results (large incident photon-to-electron conversion efficiency and an efficiency of 3.54%) confirmed the theoretical prediction that even a simple hemi-squaraine is an effective sensitizer for TiO2. Our study paves the way to the design of more efficient sensitizers based on a squaric acid linker and specifically engineered to absorb light in a larger part of the visible range.

Graphical abstract: Combined experimental and theoretical investigation of the hemi-squaraine/TiO2 interface for dye sensitized solar cells

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Publication details

The article was received on 06 Feb 2013, accepted on 14 Mar 2013 and first published on 18 Mar 2013


Article type: Paper
DOI: 10.1039/C3CP50559F
Citation: Phys. Chem. Chem. Phys., 2013,15, 7198-7203

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    Combined experimental and theoretical investigation of the hemi-squaraine/TiO2 interface for dye sensitized solar cells

    G. Cicero, G. Musso, A. Lamberti, B. Camino, S. Bianco, D. Pugliese, F. Risplendi, A. Sacco, N. Shahzad, A. M. Ferrari, B. Ballarin, C. Barolo, E. Tresso and G. Caputo, Phys. Chem. Chem. Phys., 2013, 15, 7198
    DOI: 10.1039/C3CP50559F

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