We have located links that may give you full text access.
Grain Boundary Facilitates Photocatalytic Reaction in Rutile TiO 2 Despite Fast Charge Recombination: A Time-Domain ab Initio Analysis.
Journal of Physical Chemistry Letters 2018 October 5
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.
Full text links
Related Resources
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app
All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.
By using this service, you agree to our terms of use and privacy policy.
Your Privacy Choices
You can now claim free CME credits for this literature searchClaim now
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app