Adsorption patterns of caffeic acid on titania: affinity, charge transfer and sunscreen applications

Rashwan, Khaled; Sereda, Grigoriy; Kilin, Dmitri S.

doi:10.1080/00268976.2015.1104392

Cited by 8 publications

(6 citation statements)

References 51 publications

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“…Computational modelling of IET is a very active area of research. A variety of approaches are utilized, ranging from simple analytical models that rely on eqn (1) and its various modifications, 23 – 25 to time evolution of the density matrix, 26 – 28 to simulation methods that solve the time-dependent Schrödinger equation using either an exact quantum mechanical treatment or semi-classical and quantum-classical approximations (see ref. 10 and 13 for detailed reviews).…”

Section: Introductionmentioning

confidence: 99%

Two-step model for ultrafast interfacial electron transfer: limitations of Fermi’s golden rule revealed by quantum dynamics simulations

Liu

Jakubı́ková

2017

Chem. Sci.

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Section: Introductionmentioning

confidence: 99%

Two-step model for ultrafast interfacial electron transfer: limitations of Fermi’s golden rule revealed by quantum dynamics simulations

Liu

Jakubı́ková

2017

Chem. Sci.

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“…Mahran et al has modelled photo-79 induced hole transfer from TiO NW to caffeic acid adsorbate. 75 In this work we explicitly consider 1D nanostructures of anatase TiO and study the influence of water adsorption on electronic and optical properties of [001] TiO 2 NRs and NWs by combining density matrix formalism and ab initio electronic structure calculations (See supporting information for Methods) and comparing calculations to experiments. The Letter is organized as follows.…”

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confidence: 99%

Dynamics of charge at water-to-semiconductor interface: Case study of wet [0 0 1] anatase TiO2 nanowire

et al. 2016

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“…This allows us to compare through-bond versus through-space hole-transfer pathways . In previous works, the similar excited-state dynamics methodology was applied to study dynamics of charge transfer in the intact models where donor and acceptor species are chemically bonded. , Here it was used for the first time for nonbonded arrangement to model through-space charge transfer. The perovskite nanostructure functioned as the optical absorber, which creates a photoinduced electron–hole pair, and the dye molecule functioned as an HTM by extracting the photoinduced hole from the perovskite.…”

Section: Discussionmentioning

confidence: 99%

“…This methodology rests on finding eigenvalues and eigenvectors of the Redfield superoperator . Not long ago, this methodology was applied for investigation of the photoinduced hole transfer at the interface of a titania NW and caffeic acid molecule, where the NW was the hole donor and the molecule was the hole acceptor …”

Section: Introductionmentioning

confidence: 99%

Hole Transfer in Dye-Sensitized Cesium Lead Halide Perovskite Photovoltaics: Effect of Interfacial Bonding

Forde

Kilin

2017

J. Phys. Chem. C

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Lead halide perovskites have gained attention as an active material in solid-state dye-sensitized photovoltaics due to their high absorption of visible light and long charge-transport lengths. In perovskite-based dye-sensitized photovoltaic architectures the perovskite material is typically paired with a hole-transport material, such as spiro-OMeTAD, which extracts a hole from the photoexcited perovskite to generate free charge carriers. In this study, we explored two competing charge-transfer pathways at the interface between lead halide perovskite and spiro-OMeTAD: “through-bond” and “through-space”. For the through-bond pathway we use a segment of spiro-OMeTAD that contains methoxy linker groups, which will be referred to as “dye with methoxy linker groups” (DML). For the through-space pathway we use a segment of spiro-OMeTAD with removed linker groups, triphenylamine, which will be referred to as “dye”. Four atomistic models were studied: (I) a periodic cesium lead iodide (CsPbI3) perovskite nanowire (NW) that is paired with the dye molecule, (II) a periodic CsPbI3 perovskite NW paired with the DML molecule where the linker groups form coordination bond to the surface of the nanowire, (III) a CsPbI3 perovskite thin film (TF) paired with the dye molecule, and (IV) a CsPbI3 perovskite TF paired with the DML molecule. Charge-transfer dynamics, providing rates of electron/hole relaxation and relaxation pathways, are calculated using reduced density matrix formalism using Redfield theory. It was found that the terminal surface of the perovskite (Pb–I vs Cs–I) has important implications for energetic alignment at the perovskite–dye interface due to band bending. Computed charge-transfer rates match well with upper and lower bounds of reported experimental results where “fast” picosecond rates correspond to through-bond pathway and “slow” nanosecond rates correspond to through-space.

show abstract

Adsorption patterns of caffeic acid on titania: affinity, charge transfer and sunscreen applications

Cited by 8 publications

References 51 publications

Two-step model for ultrafast interfacial electron transfer: limitations of Fermi’s golden rule revealed by quantum dynamics simulations

Two-step model for ultrafast interfacial electron transfer: limitations of Fermi’s golden rule revealed by quantum dynamics simulations

Dynamics of charge at water-to-semiconductor interface: Case study of wet [0 0 1] anatase TiO2 nanowire

Hole Transfer in Dye-Sensitized Cesium Lead Halide Perovskite Photovoltaics: Effect of Interfacial Bonding

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