{"title":"元素掺杂和模拟技术的最新进展:改善二氧化钛的结构、光物理和电子特性","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":"{\"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. 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引用次数: 0
摘要
二氧化钛(TiO2)已成为广泛的光催化和光电应用中的重要成分。近年来,人们开始关注元素掺杂,以获得优异的物理特性,如高吸收系数、可调带隙、高电子迁移率、对不同温度的适应性和强大的稳定性。尽管二氧化钛具有这些优点,但由于其合成过程不受控制、紫外线不稳定、阱密度高、化学反应性强以及薄膜沉积不均匀等问题,掺杂元素仍是一项重大挑战。这篇综述文章旨在全面评估掺杂二氧化钛薄膜合成、性能和应用的理论和实验现状。此外,文章还研究了使用各种软件和策略进行的计算分析,以评估性能,同时解决元素掺杂过程中遇到的难题。本综述对 ab initio 和分子动力学 (MD) 模拟的使用进行了比较分析,主要侧重于二氧化钛中铁 (Fe)、氮 (N)、钴 (Co)、钇 (Y)、镁 (Mg)、锡 (Sn) 等元素的掺杂。总之,本综述全面介绍了二氧化钛中的元素掺杂,展示了卓越的成果,并探讨了潜在的前景,揭示了一些有前景但需要进一步深入研究的元素。
Recent advances in elemental doping and simulation techniques: improving structural, photophysical and electronic properties of titanium dioxide
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