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Sc/C codoping effect on the electronic and optical properties of the TiO2 (101) surface: a first-principles study
Dongxiang Li1,2, Ruiqin Li2, Fanjin Zeng1,2
1College of Big Data and Information Engineering, Guizhou University Guiyang 550025 China deng@gznc.edu.cn caish@mail.gufe.edu.cn.
Scandium and carbon codoping significantly enhances visible light absorption in titanium dioxide (TiO2) photocatalysts. This codoping strategy, particularly at 5.56% impurity concentration, optimizes performance by reducing electron-hole recombination.
Area of Science:
- Materials Science
- Physical Chemistry
- Computational Materials Science
Background:
- Titanium dioxide (TiO2) photocatalysis is limited by its narrow light absorption range and rapid photo-generated electron-hole pair recombination.
- Developing advanced TiO2 materials is crucial for efficient photocatalytic applications.
- Doping strategies are explored to overcome the intrinsic limitations of TiO2.
Purpose of the Study:
- To investigate the electronic and optical properties of Sc-doped, C-doped, and Sc/C-codoped TiO2 (101) surfaces.
- To understand how doping affects light absorption and charge carrier dynamics.
- To identify optimal doping strategies for enhanced photocatalytic activity.
Main Methods:
- Utilized spin-polarized Density Functional Theory (DFT+U) calculations.
- Systematically analyzed electronic band structures and optical absorption spectra.
- Investigated the impact of varying impurity concentrations on material properties.
Main Results:
- Sc/C-codoped TiO2 (101) surfaces exhibited the most significant enhancement in absorption coefficient in the visible light region.
- Enhanced absorption is attributed to the formation of shallow impurity states.
- Optimal photocatalytic performance in the visible region was observed for Sc/C-codoped TiO2 (101) at 5.56% impurity concentration.
Conclusions:
- Scandium and carbon codoping is an effective strategy to extend the light absorption range of TiO2.
- The formation of shallow impurity states plays a key role in enhancing visible light absorption.
- These findings provide valuable insights for designing high-performance TiO2-based photocatalysts.
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