An extensive and wide-ranging literature about the polymorphs of titanium dioxide (TiO2) has accumulated during the last few decades, providing a very large resource of data on its properties, functionality and many present and potential industrial uses. This review focuses on the structural, kinetic, thermodynamic and electrical properties of TiO2 from the viewpoint of the relationship between the crystal structure and its present or potential useful functionality, via the electronic structure. The reason for this focus is the fundamental relationship between the electronic band structure of this wide band-gap semiconductor and its interaction with light and chemical species. Intense interest in the photoactivity of TiO2 followed the demonstration by Fujishima and Honda in 1972 of its ability to dissociate water using sunlight. Approaches to band gap engineering via chemical modifications are surveyed and correlated with band-structure calculations using Density Functional Theory and Hartree Fock methods. In the last section, progress in TiO2 applications and prospects for new applications of this material are summarised.

中文翻译：

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功能性氧化钛综述。I：二氧化钛及其变体

在过去的几十年中，积累了大量关于二氧化钛 (TiO2) 多晶型物的文献，提供了关于其性质、功能以及许多现有和潜在工业用途的大量数据资源。本综述从晶体结构与其现有或潜在有用功能之间的关系的角度，通过电子结构，重点关注 TiO2 的结构、动力学、热力学和电学性质。这种关注的原因是这种宽带隙半导体的电子能带结构与其与光和化学物质的相互作用之间的基本关系。在 1972 年 Fujishima 和 Honda 证明了其利用阳光分解水的能力之后，人们对 TiO2 的光活性产生了浓厚的兴趣。使用密度泛函理论和 Hartree Fock 方法调查了通过化学修饰进行带隙工程的方法并将其与带结构计算相关联。最后一部分总结了 TiO2 应用的进展和该材料新应用的前景。