Recent Advances in Elemental Doping and Simulation Techniques: Improving Structural, Photophysical and Electronic Properties of Titanium Oxide

Abstract

Titanium dioxide (TiO2) has emerged as a vital element in a wide range of optoelectronic applications. In recent years, considerable attention has been directed towards elemental doping to achieve exceptional photophysical 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 nanoparticle synthesis, ultraviolet instability, high trap density, chemical reactivity, and nonuniform thin film deposition. This review article aims to comprehensively assess the current theoretical and experimental state of doped TiO2 thin film synthesis, properties, and its applications as a semi-transparent electron transport layer in optoelectronic devices. Moreover, computational analysis using various software and strategies investigated to asses 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.