Abstract
The electronic and optical properties of the rare earth metal atom-doped anatase TiO2 have been investigated systematically via density functional theory calculations. The results show that TiO2 doped by Ce or Pr is the optimal choice because of its small band gap and strong optical absorption. Rare earth metal atom doping induces several impurity states that tune the location of valence and conduction bands and an obvious lattice distortion that should reduce the probability of electron–hole recombination. This effect of band change originates from the 4f electrons of the rare earth metal atoms, which leads to an improved visible light absorption. This finding indicates that the electronic structure of anatase TiO2 is tuned by the introduction of impurity atoms.
Highlights
Photocatalytic reactions on the TiO2 surface is one of the most active areas of research in photochemistry [1]
We investigated the impactshows of rareband earth metal doping on the structural, electronic, and increases the photocatalytic activity for the system and optical properties of anatase TiO2 based on first-principles calculations
Themechanism calculated of results indicate that the doping with respect to anatase TiO2 electronic structures
Summary
Photocatalytic reactions on the TiO2 surface is one of the most active areas of research in photochemistry [1]. Anatase TiO2 is the best photocatalytic material due to its high abundance, low price, excellent chemical stability, and indirect band gap [2,3,4]. TiO2 limits its uses to only the ultraviolet range, thereby resulting in the waste of a high amount of solar energy resources [15]. The TiO2 band gap can be engineered by creating lattice defects, such as vacancies, substitution, and interstitial space, which in turn change its electrical, thermal, magnetic, and optical properties [16,17,18].
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
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.
