First-principles DFT Investigation of the Photocatalytic Capability of Cl Doped Rutile TiO2 as a Self-Cleaning Coating for Photovoltaic Panels

Abstract

Many areas such as building integrated photovoltaics (BIPV), solar cell glazing and solar cells could benefit from the use of self-cleaning technology based on materials with photocatalytic capability. Titanium dioxide (TiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> ) is one of the foremost materials used for this purpose due to its excellent optical and photocatalytic properties. Nevertheless, the wide bang gap of TiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> reduces its photocatalytic activity which emphasizes the need for efficient defect engineering in order to take more advantage of the solar radiation. In this study, First-principles Density Functional Theory were carried out to investigate the influence of chlorine doping, with Cl at a Ti site, on the structure and the band gap of rutile TiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> which are closely related to its photocatalytic activity. Optical properties such as transmittance and reflectance have also been evaluated from the calculated complex dielectric function to see whether they meet the needs for a self-cleaning coating on photovoltaic panels.