First Principles Calculations of Doping Modification on Different Crystal Faces of TiO₂

In order to improve the wide bandgap defects of TiO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf>, the effects of Sc and V element doping on the electronic structure and electrical properties of TiO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> were systematically studied. By constructing Sc and V-doped TiO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> (001) and TiO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> (100) supercell models, we conducted a thorough analysis of the effects of doping elements on the band structure, density of states, and electrical conductivity of TiO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf>. The calculation results indicate that Sc and V doping occupy the Fermi level of TiO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf>, giving the doped system metallic properties. This change makes the doped TiO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> exhibit stronger absorption ability in the visible light region, which is expected to improve its application performance in fields such as photocatalysis and solar cells. In summary, this study provides a theoretical basis for a deeper understanding of the electronic structure and electrical properties of Sc and V-doped TiO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf>, and also provides valuable references for the development of high-performance TiO<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> based photocatalysts, solar cells, and other new materials.