Abstract
Formation energy, crystal structure and electronic structure of C, N doped anatase TiO2 are calculated based on the density functional theory of plane-wave ultrasoft pseudopotential. Results indicate that, due to doping of the C or N atoms in anatase TiO2, the lattice distorts obviously. The substitution of C tends to Ti site while N tends to O site. All the substitutions lead to the red shift of the optical absorption and increasing coefficient of light absorption. When N concentrations are 2.08% and 3.13% in N-doped TiO2, the highest photocatalytic activity is obtained, while it is 2.08% for C-doped one.
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.