文献类型：期刊文献

英文题名：First-principles investigation on electronic structure and solar radiation shielding performance of Ti_0.33WO₃

作者：Qin Jing-Yun Shu Qun-Wei Yuan Yi Qiu Wei Xiao Li-Hua Peng Ping Lu Guo-Song

第一作者：Qin Jing-Yun

通信作者：Xiao, LH[1]|[14440d72ac22ae53efacd]肖立华;

机构：[1]Guizhou Inst Technol, Guiyang 550003, Peoples R China;[2]Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Peoples R China

第一机构：贵州理工学院

通信机构：corresponding author), Guizhou Inst Technol, Guiyang 550003, Peoples R China.|贵州理工学院;

年份：2020

卷号：69

期号：4

外文期刊名：ACTA PHYSICA SINICA

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000527800700022)】；

基金：Project supported by the National Natural Science Foundation of China (Grant Nos. 61751501, 51776046), the Science and Technology Planning Project of Guizhou Province, China (Grant Nos. [2019]1133, [2019]2830), the Youth Science and Technology Talent Growth Project of Guizhou Provincial Department of Education, China (Grant No. [2018]250), and the National Innovation and Entrepreneurship Training Program for College Students of China (Grant No. 201714440023).

语种：英文

外文关键词：first-principles; Ti-doped; h-WO3; optical properties

摘要：With energy-saving and emission-reduction have become the theme of today's social development, the theoretical design and research of novel transparent heat insulation materials for windows, which can save energy and improve the comprehensive utilization efficiency of solar energy, are particularly crucial. In this paper, a calculation method based on DFT(density functional theory) is used to study the lattice parameters (the geometric structure of h-WO3 crystal was optimized by calculation) electronic band structure, formation energy, and optical properties of pure hexagonal phase tungsten trioxide(h-WO3) before and after doping with Ti. The calculated results indicate that the lattice volume increases and the total system energy decreases to a negative value after Ti-doped h-WO3, while the system has better stability; The electron band structure changes greatly after doping, but the material still maintains n-type conductivity. In the meantime, the optical properties of the material also changed, h-WO3 had no near-infrared absorption performance before Ti-doping, and Ti0.33WO3 after Ti-doped had strong near-infrared absorption performance. On this basis, the solar radiation shielding performance of h-WO3 before and after Ti doping has been studied. The results show that pure h-WO3 has no solar radiation shielding performance, while Ti0.33WO3 thin films after Ti-doped h-WO3 have high transparency in visible light region and strong absorption in near infrared radiation. The calculation results provide a theoretical basis for the application of transparent thermal insulating material for windows of Ti-doped h-WO3.