Abstract
Recent reports have identified bulk defects such as oxygen vacancies as key players in visible-light photoactiveTiO2. This would imply greater visible light absorption rates may be possibleprovided effective defect engineering can be achieved. To further thiswe have developed methods to simulate vacancy formation in bulkTiO2 using ab initio techniques. Initial results of these methods show an entropic reduction inthe free energy of vacancy formation of 2.3 eV over a range of 266 K. The use of this result isillustrated by a ‘toy’ mass-action kinetics model which offers insight into vacancyconcentration, rate constants, and enthalpy of reaction.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.