Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO<sub>2</sub>interfaces

Hahlin, Maria; Odelius, Michael; Magnuson, Martin; Johansson, Erik M. J.; Plogmaker, Stefan; Hagberg, Daniel P.; Sun, Licheng; Siegbahn, Hans; Rensmo, Håkan

doi:10.1039/c0cp01491e

Cited by 11 publications

(16 citation statements)

References 48 publications

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“…As large simulation cells are needed for this task, we adopt here a GW implementation which is particularly suitable for large systems [9,10]. We address the prototypical all-organic dye (4-Diphenylamino)phenylcyanoacrylic acid (usually referred to as L0) [11][12][13]. Its synthesis is described in Ref.…”

Section: Introductionmentioning

confidence: 99%

Alignment of energy levels in dye/semiconductor interfaces byGWcalculations: Effects due to coadsorption of solvent molecules

Verdi

Mosconi²,

Angelis

et al. 2014

Phys. Rev. B

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The performance of dye-sensitized solar cells is tightly linked to the relative energy level alignment of its constituents. In this paper the electronic properties of a model of dye-sensitized solar cell are studied by accurate first-principle calculations taking into account many-body effects beyond density-functional theory. The cell model includes one layer of co-adsorbed solvent (water or acetonitrile) molecules. Solvent molecules induce an upwards energy shift in the TiO 2 bands; such a shift is larger in the case of acetonitrile. The accurate determination of the energy levels allows the theoretical estimation of the maximum attainable open circuit voltage (V oc ).

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Section: Introductionmentioning

confidence: 99%

Alignment of energy levels in dye/semiconductor interfaces byGWcalculations: Effects due to coadsorption of solvent molecules

Verdi

Mosconi²,

Angelis

et al. 2014

Phys. Rev. B

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“…The spectra are rather similar to N1s NEXAFS spectra previously measured for the smaller dye molecules mentioned above. 39,40 Based on the experiments and calculations made in these references, we can conclude that the three resonances at lower photon energy originate from the CN units while the structures observed at higher photon energies originate from the triphenylamine moiety. In the NEXAFS spectrum for the submonolayer, the resonance peak at 398.4 eV is considerably lower in intensity relative to the peak at 399.5 eV compared to that for the multilayer of dye.…”

Section: ■ Resultsmentioning

confidence: 94%

Excitation Energy Dependent Charge Separation at Hole-Transporting Dye/TiO₂ Hetero Interface

et al. 2012

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Interfacial charge separation in hybrid solar cells depends on both the energetic alignment and electronic coupling between the inorganic and organic semiconducting materials at the hetero interface. In the present work, bilayer solar cells comprising the small molecular semiconducting dye TDCV-TPA (tris-(thienylene-vinylene)-triphenylamine) and dense titanium dioxide (TiO 2 ) films were investigated. The internal quantum efficiency and degree of photoluminescence quenching were found to be excitation energy dependent. The molecular interaction and interfacial energy level alignment was investigated using a combination of UV−vis and photoelectron spectroscopy (PES). Stationary and time-dependent density functional theory calculations were used to assign and distinguish between different experimentally determined molecular energy levels (PES) and electronic transitions (UV−vis). Photoelectron spectroscopy results suggest surface induced interactions of TDCV-TPA with TiO 2 involving the peripheral CN-groups of the molecule which would imply a favorable electronic coupling for photoinduced interfacial charge transfer. In an energy level diagram distinguishing between the different electronic transitions in the molecule, the differences in the thermodynamic driving force for electron injection from the excited states were found small. Therefore, it is suggested that the observed higher internal quantum efficiency at shorter wavelength can be rationalized by a more favorable driving force for the regeneration of holes created at the hetero interface at higher excitation energy.

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“…[4][5][6][7][8][9][10][11][12][13][14][15][16][17] for details on m esoporous TiO 2 electrode preparation, dye synthesis, electrolyte preparation, solar cell assembly and solar cell characterization.…”

Section: Methodsmentioning

confidence: 99%

“…We have performed detailed characterization of dye-sensitized TiO 2 films using advanced techniques such as X-ray photoelectron spectroscopy [11] and scanning tunneling microscopy, [12] giving valuable information of the binding morphology of the dyes and energy levels.…”

Section: Advanced Characterization Of Dsc Components and Complete Devmentioning

confidence: 99%

Research and Development of Dye-Sensitized Solar Cells in the Center for Molecular Devices: From Molecules to Modules

Boschloo

Hagfeldt

Rensmo

et al. 2011

Linköping Electronic Conference Proceedings

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Dye-sensitized solar cells (DSCs) represent a relatively new photovoltaic technology with great potential: investment costs for initiating production are low and manufacturing costs below 0.5 US$/W peak are predicted. Furthermore, DSC offers the possibility of various colors and attractive designs, such as semitransparent modules. Record solar cell efficiencies are 11% for DSCs containing liquid redox electrolyte and 6% for DSCs with solid hole conductors. Promising stability data suggesting more than 20 years lifetime has been achieved. This paper presents the Center for Molecular Devices (CMD) in Sweden, which has as its objective to investigate and develop DSCs. Using a multi-disciplinary approach, significant advances in the scientific understanding of DSCs have been made, such as the demonstration of the presence of an internal electric field at the semiconductor / dye / electrolyte interface. Furthermore, novel components, such as triphenylamine-based dyes and cobalt-based mediator have been successfully tested. Finally, a monolithic DSC module technology with good performance is presented.

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Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO₂interfaces

Cited by 11 publications

References 48 publications

Alignment of energy levels in dye/semiconductor interfaces byGWcalculations: Effects due to coadsorption of solvent molecules

Alignment of energy levels in dye/semiconductor interfaces byGWcalculations: Effects due to coadsorption of solvent molecules

Excitation Energy Dependent Charge Separation at Hole-Transporting Dye/TiO₂ Hetero Interface

Research and Development of Dye-Sensitized Solar Cells in the Center for Molecular Devices: From Molecules to Modules

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Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO2interfaces

Cited by 11 publications

References 48 publications

Alignment of energy levels in dye/semiconductor interfaces byGWcalculations: Effects due to coadsorption of solvent molecules

Alignment of energy levels in dye/semiconductor interfaces byGWcalculations: Effects due to coadsorption of solvent molecules

Excitation Energy Dependent Charge Separation at Hole-Transporting Dye/TiO2 Hetero Interface

Research and Development of Dye-Sensitized Solar Cells in the Center for Molecular Devices: From Molecules to Modules

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Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO₂interfaces

Excitation Energy Dependent Charge Separation at Hole-Transporting Dye/TiO₂ Hetero Interface