Quantum efficiency of the photo-induced electronic transfer in dye–TiO₂ complexes

Abstract

The quantum efficiency of charge transfer in a dye–titania complex is calculated as a function of illumination wavelength.

Photoinduced charge-transfer in chromophore-labeled gold nanoclusters: quantum evidence of the critical role of ligands and vibronic couplings

“…21 The latter can be used to access not only the absorption spectrum but the electron dynamics following excitation. 22 This method was succesfully used in the last decade to study the optoelectronic properties of a wide variety of organic and inorganic materials: the absorption spectra and photophysical properties of photosyntetic pigments 23,24 and DNA-protected silver emitters 25,26 , plasmonic properties of gold, 27-29 silver 28,29 and aluminium 30 metallic nanoparticles, optical properties of carbon-based materials like graphene nanoflakes 31 and graphene nanoribbons 32 and photoinduced charge transfer mechanisms elucidation in metal oxides [33][34][35][36][37] for dye-sensitized solar cells (DSSC) and molecular aggregates 38,39 for organic solar cells (OSC). These studies were performed within the electron-only quantum dynamics approach without considering nuclei movement, yet reaching a good agreement with experiments.…”

Photoinduced Charge Behavior in a-Si:H/c-Si Heterojunction: Quantum Dynamics Simulation with Vibronic Coupling

“…After we fabricate and equilibrate the structure of the a-Si:H/c-Si system using the self-consistent charge density functional based tight binding (SCC-DFTB) model, − the microscopic behavior of charge dynamics in the system in response to an external electric field is investigated with the real-time time-dependent SCC-DFTB approach. ,, All of quantum calculations in this work are performed using DFTB+ code, by utilizing the DFTB+ package (ver. 21.1) with the matsci-0–3 parameter set , in the second-order SCC-DFTB.…”

“…This classical field approximation has been successfully adopted for study of photoexcitation processes of more complex systems . More recently, this classical approximation has been widely used in a variety of cases, such as transient light absorption of organic molecules, the charge transfer in a nanodiamond donor–acceptor complex, , chromophore-labeled gold nanoclusters, , dye-TiO 2 and molecular aggregates, and the impulsive vibrational spectroscopy in DNA/RAN nucleobases . All of them emphasize the importance of taking account of nucleus motion when describing charge transfer processes with photoexcitation, which can be investigated with classical electric field approximation.…”

Recent advances in theoretical investigation of titanium dioxide nanomaterials. A review

“…A fully atomistic computational approach was suggested to capture the differences between direct (type-I) and indirect (type-II) photoinjection mechanisms by a time-dependent density functional tightbinding (TD-DFTB) approach [200][201][202][203]. The type-I photoinjection involves two steps (Fig.…”

“…A model anatase TiO 2 NP (a 270 atom (90 TiO 2 units)) functionalized with different dyes, such as alizarin, coumarin C343 (C343), catechol, cresol, [Ti(Ph-tetra-t-Bu)(catechol-CO 2 H)], aniline derivative, and naphthalenediol, was considered. The equilibrium structure of the anatase TiO 2 NP was taken from an equilibrated MD simulation at 300 K by using the MA FF parameters [200][201]203]. It was shown that the nature of the photoabsorption process in the dye-TiO 2 NP can be understood in terms of orbital population dynamics occurring during photoabsorption (Fig.…”