{"title":"Recent advances in elemental doping and simulation techniques: improving structural, photophysical and electronic properties of titanium dioxide","authors":"Yash Taneja, Dheeraj Dube and Ranbir Singh","doi":"10.1039/D4TC02031F","DOIUrl":null,"url":null,"abstract":"<p >Titanium dioxide (TiO<small><sub>2</sub></small>) 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 TiO<small><sub>2</sub></small> 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 TiO<small><sub>2</sub></small> 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 <em>ab initio</em> and molecular dynamics (MD) simulations, with a primary focus on TiO<small><sub>2</sub></small> 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 TiO<small><sub>2</sub></small>, demonstrating exceptional outcomes, and explores potential prospects, shedding light on elements that exhibit promise but necessitate further in-depth investigation.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":null,"pages":null},"PeriodicalIF":5.7000,"publicationDate":"2024-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Chemistry C","FirstCategoryId":"1","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/tc/d4tc02031f","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
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.
期刊介绍:
The Journal of Materials Chemistry is divided into three distinct sections, A, B, and C, each catering to specific applications of the materials under study:
Journal of Materials Chemistry A focuses primarily on materials intended for applications in energy and sustainability.
Journal of Materials Chemistry B specializes in materials designed for applications in biology and medicine.
Journal of Materials Chemistry C is dedicated to materials suitable for applications in optical, magnetic, and electronic devices.
Example topic areas within the scope of Journal of Materials Chemistry C are listed below. This list is neither exhaustive nor exclusive.
Bioelectronics
Conductors
Detectors
Dielectrics
Displays
Ferroelectrics
Lasers
LEDs
Lighting
Liquid crystals
Memory
Metamaterials
Multiferroics
Photonics
Photovoltaics
Semiconductors
Sensors
Single molecule conductors
Spintronics
Superconductors
Thermoelectrics
Topological insulators
Transistors