Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 19, Pages 5884-+Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b02761
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Funding
- National Science Foundation of China [51861135101, 21573022, 21520102005, 21421003]
- Fundamental Research Funds for the Central Universities from Chang'an University [300102298106]
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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.
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