Titanium dioxide is a semiconductor oxide with a wide range of applications. The material is being used as a catalyst, as a gas sensor, as a coating, in ceramics and in electric devices such as a varistor. Recently, TiO₂ has also been suggested to replace Si dioxide as a gate insulator in MOSFETs.

In all of these applications, the surface physics of TiO₂ plays a major role and is critically influenced by the occurrence of defects. Understanding the surface properties of TiO₂ at a fundamental level is considered to be crucial to improve the performance of TiO₂ based devices in many fields.

We carried out an exhaustive theoretical study of the technologically most important TiO₂ (110) surface, using ab initio techniques. First we will discuss the surface and electronic properties of the clean (110) surface. Next, we will present a detailed analysis of the influence of surface and subsurface defects. These defects consist of missing oxygen atoms in the crystalline structure, the so called oxygen vacancies. We will show that the presence of oxygen vacancies has a strong impact on both the structural and electronic properties. The position of the vacancy in the material alters the way it affects the surface behavior.

This thorough investigation contributes to a deeper understanding of the interaction of TiO₂ with other materials. As such, it is a crucial step to grasp the interfacial behavior of this semiconductor oxide. This will be illustrated with the results of a theoretical study of metal atoms on the TiO₂ surface that act as a catalyst.

• Legal notice:
  

  Copyright (c) Pielaszek Research, all rights reserved.
  The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
  In every case, proper references including Author(s) name(s) and URL of this webpage: https://science24.com/paper/3854 must be provided.