Abstract
CaTiO3 perovskite has drawn extensive attention in recent years for its photocatalytic applications related to environmentally friendly fields, such as photodegradation of organic pollutants, carbon dioxide reduction, etc. However, most research was focused on the experimental modification strategies for increasing its photo-catalytic efficiency, little is known about the mechanisms behind it, especially at the molecular level. Our focus here, is the electronic and optical properties of La/Ce-doped CaTiO3 perovskite with different mass fractions. A 2 × 2 × 2 supercell of La/Ce-doped CaTiO3 with concentrations of 2.5 wt% and 5 wt% were modeled and optimized by GGA-PBE functional with a cutoff energy of 571.4 eV in CASTEP. The lattice parameters, electronic structures and optical properties were then calculated. Our results show that the Ce-doped CaTiO3 formed more stable structures than La-doped ones, with the minimum formation energy achieved at a doping concentration of 5 wt%; Additionally, for both La and Ce-doped cases, a higher doping concentration (5 wt%) results in a better potential structure for an n-type material, with its conduction band shifting across the Fermi level. The shift was caused by the adjustment of the band structure with the introduction of rare earth elements, which indirectly influenced the Ti-d-states of CaTiO3. According to our optical property studies, La/Ce doping in CaTiO3 could also reduce polarization and refractive index compared to pure CaTiO3. Our work provides a theoretical framework to study how different types and concentrations of doping elements affect the photophysical properties of CaTiO3 perovskite.
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Acknowledgment
The authors would like to thank to the High-Performance Computing Center of State Key Lab. of Electrical Insulation and Power Equipment in Xi’an Jiaotong University for the Material Studio software copyright support.
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Zhang, Q. et al. (2023). A DFT Study on Electronic and Optical Properties of La/Ce-Doped CaTiO3 Perovskite. In: Sun, F., Yang, Q., Dahlquist, E., Xiong, R. (eds) The Proceedings of the 5th International Conference on Energy Storage and Intelligent Vehicles (ICEIV 2022). ICEIV 2022. Lecture Notes in Electrical Engineering, vol 1016. Springer, Singapore. https://doi.org/10.1007/978-981-99-1027-4_17
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DOI: https://doi.org/10.1007/978-981-99-1027-4_17
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