原子与分子物理学报2019，Vol.36Issue(1)：142-150,9.DOI:10.3969/j.issn.1000-0364.2019.01.024
非金属元素掺杂锐钛矿TiO2(101)表面对提升NH3光学气敏传感特性的影响
The influence of the non-metallic elements doped on the anatase TiO2 (101) surface on the improvement of NH3molecule optical gas sensing properties of the material
摘要
Abstract
The oxidation-reduction capability of anatase TiO2 (101) surface containing oxygen vacancy simulated by a single doped nonmetal C element, N element, F element and double doped C-N element, C-F element and N-F element, which were calculated by the first-principles ultra-soft pseudo-potential plane wave approach, analyzed the microcosmic mechanism of NH3 adsorption, and investigated the influence of impurity elements doped to the optical sensing properties. The results show that: non-metallic elements can be mixed into anatase TiO2 (101) surface easily, the doping surface's adsorption capacity on NH3 molecule is better than the undoped surface, the adsorption distance is shortened after adsorbing the NH3 molecule, after doping C-N element the adsorption distance is the smallest while the adsorption energy is the largest. After the analysis of the distribution of Mulliken charge, the doping of C element improves the oxidation of the surface, while the oxidation of N-elements on the surface is not obvious. On the countrary, F-doping element reduces the oxidation of the surface. Through the state density analysis, it is known that C doping element in the band gap produces the acceptor energy level, and N doping element enhances the electron state density of the valence band top, The F doping element produces the donor energy level at the bottom of the guide band; the optical properties of the C-doped material can increase the response of the materials to the low energy visible light, and the visible response of the material to the 570 nm～760 nm range is about 3.5 times; While the C-N double doping system makes the visible response of the material to 400 nm～570 nm is about 3 times. In general, the single doped C element and the double doped C-N element can improve the optical gas sensing properties of the material obviously.关键词
光学性质/第一性原理/锐钛矿TiO2 (101)/NH3分子/表面掺杂Key words
Optical properties/The First-Principles/Anatase TiO2 (101)/NH3 molecule/surface doping分类
数理科学引用本文复制引用
周清斌,冯庆,周康,田芸,刘鹏..非金属元素掺杂锐钛矿TiO2(101)表面对提升NH3光学气敏传感特性的影响[J].原子与分子物理学报,2019,36(1):142-150,9.基金项目
国家自然科学基金 (61274128) （61274128）
重庆市自然科学基金 (2014jcyjA50015) （2014jcyjA50015）
