人工晶体学报2025，Vol.54Issue(4)：617-628,12.DOI:10.16553/j.cnki.issn1000-985x.2024.0176
应变对Si掺杂A-TiO2光学性质影响的第一性原理研究
Effect of Strain on Optical Properties of Si Doped A-TiO2 Studied by the First-Principles
摘要
Abstract
The effects of strain on electronic structures and optical properties in Si doped anatase TiO2(A-TiO2)were studied by the first-principles calculation based on density functional theory.The results indicate that SiTi substitutions cannot improve the optical properties effectively,while SiO defects can upgrade the absorption amplitude for visible and infrared photons,and cause a redshift in the absorption edge of the optical absorption spectra obviously.The improved optical properties are closely related to electronic structures of Si doped TiO2 systems.SiTi substitutions cannot significantly alter the electronic structure in SiTi doped TiO2,which results in the optical properties of SiTi doped system are similar to those of the intrinsic TiO2 system.However,the impurity levels introduced by SiO are shallow acceptor levels and locate in the bandgap of TiO2,which can greatly improve the complex dielectric function in the low-energy region,promoting absorption and photoelectric conversion efficiency of low-energy photons,and therefore enhancing photocatalytic performance of the system.In addition,the optical properties are also related to doping concentration of SiO,which achieve the best with concentration of 3.7％.On the other hand,the tensile strain of 2％can further increase the absorption amplitude of visible and infrared photons for the system with a doping concentration of 3.7％.Therefore,3.7％Si dopant and 2％tensile strain in TiO2 may lead to better photoelectric conversion efficiency and photocatalytic activity.The study may provide a path for improving the optical properties of TiO2 through both doping Si and strain engineering.关键词
TiO2/Si掺杂/应变/光学性能/电子结构/第一性原理计算Key words
TiO2/Si doping/strain/optical property/electronic structure/first-principles calculation分类
化学化工引用本文复制引用
张家琪,林雪玲,田文虎,马文杰,张秀,马小伟,朱巧萍,郝睿,潘凤春..应变对Si掺杂A-TiO2光学性质影响的第一性原理研究[J].人工晶体学报,2025,54(4):617-628,12.基金项目
宁夏大学自治区级创新训练项目(S202410749052) （S202410749052）
大学物理卓越教学团队项目(ZYJXTD2023012) （ZYJXTD2023012）
宁夏自然科学基金项目(2024AAC03012) （2024AAC03012）
