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• W2893763698 abstract "TiO2 is an excellent photocatalytic and photovoltaic material but suffers low efficiency because of deep trap states giving rise to fast charge and energy losses. Using a combination of time-domain density functional theory and nonadiabatic molecular dynamics, we demonstrate that grain boundaries (GBs), which are common in polycrystalline TiO2, accelerate nonradiative electron-hole recombination by a factor of 3. Despite GBs increase the band gap without creating deep trap states, and accelerate coherence loss, they enhance nonadiabatic electron-phonon coupling, and facilitate the relaxation. Importantly, electrons accumulated at the boundaries together with the relatively long-lived excite state favor photocatalytic reaction. Our study rationalizes the experimental observations and provides valuable perspectives for improving the device performance by defect engineering." @default.
• W2893763698 created "2018-10-05" @default.
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• W2893763698 date "2018-09-24" @default.
• W2893763698 modified "2023-09-25" @default.
• W2893763698 title "Grain Boundary Facilitates Photocatalytic Reaction in Rutile TiO₂ Despite Fast Charge Recombination: A Time-Domain <i>ab Initio</i> Analysis" @default.
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• W2893763698 doi "https://doi.org/10.1021/acs.jpclett.8b02761" @default.
• W2893763698 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30247916" @default.
• W2893763698 hasPublicationYear "2018" @default.
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