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• W2329126810 endingPage "14248" @default.
• W2329126810 startingPage "14238" @default.
• W2329126810 abstract "Graphene–TiO2 composites exhibit excellent potential for photovoltaic applications, provided that efficient photoinduced charge separation can be achieved at the interface. Once charges are separated, TiO2 acts as an electron carrier, while graphene is an excellent hole conductor. However, charge separation competes with energy losses that can result in rapid electron–hole annihilation inside metallic graphene. Bearing this in mind, we investigate the mechanisms and, crucially, time scales of electron transfer and energy relaxation processes. Using nonadiabatic molecular dynamics formulated within the framework of time-domain density functional theory, we establish that the photoinduced electron transfer occurs several times faster than the electron–phonon energy relaxation (i.e., charge separation is efficient in the presence of electron–phonon relaxation), thereby showing that graphene–TiO2 interfaces can form the basis for photovoltaic and photocatalytic devices using visible light. We identify the mechanisms for charge separation and energy losses, both of which proceed by rapid, phonon-induced nonadiabatic transitions within the manifold of the electronic states. Electron injection is ultrafast, owing to strong electronic coupling between graphene and TiO2. Injection is promoted by both out-of-plane graphene motions, which modulate the graphene–TiO2 distance and interaction, and high-frequency bond stretching and bending vibrations, which generate large nonadiabatic coupling. Both electron injection and energy transfer, injection in particular, accelerate for photoexcited states that are delocalized between the two subsystems. The theoretical results show excellent agreement with the available experimental data [Adv. Funct. Mater. 2009, 19, 3638]. The state-of-the-art simulation generates a detailed time-domain atomistic description of the interfacial charge separation and relaxation processes that are fundamental to a wide variety of applications, including catalysis, electrolysis, and photovoltaics." @default.
• W2329126810 created "2016-06-24" @default.
• W2329126810 creator A5008829628 @default.
• W2329126810 creator A5061633372 @default.
• W2329126810 creator A5091195485 @default.
• W2329126810 date "2012-08-21" @default.
• W2329126810 modified "2023-10-18" @default.
• W2329126810 title "Photo-induced Charge Separation across the Graphene–TiO₂ Interface Is Faster than Energy Losses: A Time-Domain <i>ab Initio</i> Analysis" @default.
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• W2329126810 doi "https://doi.org/10.1021/ja3063953" @default.
• W2329126810 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22880690" @default.
• W2329126810 hasPublicationYear "2012" @default.

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