Recent advances in elemental doping and simulation techniques: improving structural, photophysical and electronic properties of titanium dioxide

Abstract

Titanium dioxide (TiO₂) has emerged as a vital component in a wide range of photocatalytic and optoelectronic applications. In recent years, considerable attention has been directed towards elemental doping to achieve exceptional physical properties such as high absorption coefficient, tuneable band gap, high electron mobility, adaptability to varying temperatures, and robust stability. Despite these merits, doping in TiO₂ presents significant challenges due to uncontrolled synthesis, ultraviolet instability, high trap density, chemical reactivity, and non-uniform thin film deposition. This review article aims to comprehensively assess the current theoretical and experimental state of doped TiO₂ thin film synthesis, properties, and applications. Moreover, computational analysis using various software and strategies was investigated to assess performance while addressing encountered challenges during elemental doping. A comparative analysis is presented on the use of ab initio and molecular dynamics (MD) simulations, with a primary focus on TiO₂ doping with elements such as iron (Fe), nitrogen (N), cobalt (Co), yttrium (Y), magnesium (Mg), tin (Sn), and others. Overall, this review offers a comprehensive understanding of the elemental doping in TiO₂, demonstrating exceptional outcomes, and explores potential prospects, shedding light on elements that exhibit promise but necessitate further in-depth investigation.