Abstract
This study utilized first-principles calculations to examine the electronic and optical properties of As-doped TiO₂. Three model structures with varying As concentrations (0, 2.08, and 4.17 %, atomic percentage) were analyzed to investigate band structure and the density of states and compare absorption spectrum, reflectivity spectrum, dielectric function, and conductivity on the (100) surface. The findings indicate that the As-4s and As-4p orbitals of As-doped TiO₂ influence the positions of the conduction band minimum and valence band maximum. Furthermore, the band gap of 4.17 % As-doped TiO₂ starts to decrease, reducing the energy required for electron transitions and enhancing absorption in the visible light range. As-doped TiO₂ demonstrates promising performance in reflectance, dielectric function, and electrical conductivity, positioning it as a favorable material for visible light photocatalysis applications.

Key words
As-doped TiO₂, first principles, optical properties, band structure, absorption

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