Abstract
We study electronic hole localization in rutile and anatase titanium dioxide by means of Δ-Self-Consistent Field Density Functional Theory. In order to compare stabilities of the localized and the delocalized hole states we introduce a simple correction to the wrong description of the localization processes within DFT. The correction removes the non-linearity of energy for fractional excitations. We show that the self-trapped and the delocalized hole states have comparable stability in rutile TiO2 whereas in anatase the former is favoured. The theoretical prediction of the adiabatic Potential Energy Surfaces for the hole localization compares well with published photoluminescence measurements.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
