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High-throughput HSE study on the doping effect in anatase TiO2
Jiahua Liu1, Mouyi Weng, Sibai Li
1School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, China. zhengjx@pkusz.edu.cn panfeng@pkusz.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|November 12, 2019
Summary
Doping titania (TiO2) with various elements modifies its electronic structure, often narrowing the band gap. Some dopants create recombination centers, while transition metals influence spin states and doping levels.
Area of Science:
- Materials Science
- Solid State Physics
- Computational Chemistry
Background:
- Titania (TiO2) is a crucial semiconductor with applications in optoelectronics and catalysis.
- Modifying TiO2's electronic structure via doping is key to enhancing its properties.
Purpose of the Study:
- To systematically investigate the effects of doping anatase TiO2 with 40 different elements.
- To analyze changes in electronic structure, substitution energy, and formation energy.
Main Methods:
- Utilized ab initio calculations employing the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional.
- Studied substitution energy, formation energy, and electronic band structures.
Main Results:
- Most dopants narrowed the band gap of TiO2.
- Intermediate bands leading to recombination centers were observed in some doped systems.
- Transition metal doping influenced electron spin states and doping levels, with 4d-orbital metals showing higher doping tendencies.
Conclusions:
- Doping offers a viable route to tune TiO2's optoelectronic and catalytic properties.
- Understanding dopant-induced electronic structure modifications is critical for material design.
- The study provides a comprehensive database for selecting dopants to achieve desired TiO2 characteristics.
