Zn掺杂立方BaTiO_(3)电子结构和光电性能的第一性原理计算  

First-Principles Calculations on the Electronic Structuresand Optic-Electric Properties of Zn-Doped BaTiO_(3)

作　　者：汪月琴 胡为博 曹新建 邵明存 张家龙 方堃 Wang Yueqin;Hu Weibo;Cao Xinjian;Shao Mingcun;Zhang Jialong;Fang Kun(School of Mechanics and optoelectronic Physics,Anhui University of Science and Technology,Huainan City,Anhui Province 232001;Wuhu Huazu Environmental Technology Corporation Limited,Wuhu City,Anhui Province 241060)

机构地区：[1]安徽理工大学力学与光电物理学院,安徽淮南232001 [2]芜湖华簇环境技术股份有限公司,安徽芜湖241060

出　　处：《黄河科技学院学报》2025年第2期42-48,共7页Journal of Huanghe S&T College

基　　金：安徽省芜湖市科技计划项目“重点研发与成果转化项目”(2023yf030);安徽省省级质量工程项目“线下一流课程—热学”(2023xxkc142)。

摘　　要：通过过渡金属Zn元素掺杂改性立方钛酸钡陶瓷材料,提升其光吸收效率和介电常数。采用第一性原理计算研究了不同掺杂浓度对Ba_(1-x)Zn_(x)TiO_(3)(x=0,0.125,0.25)电子结构和光学性能的影响,以期获得高稳定、高性能的半导体光电材料。计算结果表明,过渡金属Zn取代Ba位可以有效减小带隙,提高了BaTiO_(3)在可见光区域的光吸收效率。Ba_(1-x)Zn_(x)TiO_(3)的带隙随着Zn掺杂浓度的增加而逐渐减小,主要归因于s-p和p-d轨道强耦合作用使得导带底向低能方向移动。当掺杂浓度为0.25时,吸收边发生红移且在690 nm处出现新的吸收峰。此外,静态介电常数随着掺杂浓度的增加而增大,引入Zn杂质可以有效增加体材料内部的极化程度,从而增强钛酸钡的绝缘导电性能,并降低介电损耗。The enhanced optical absorption efficiency and dielectric constant of cubic BaTiO_(3)were achieved through transition metal Zn doping modification.In order to obtain highly stable and high-performance semiconductor optoelectronic materials,the effects of different doping concentrations on the electronic structures and optical properties of Ba_(1-x)Zn_(x)TiO_(3)(x=0,0.125,0.25)were studied using first principles calculations.The calculation results indicate that the transition metal Zn element substitutes at the host Ba sites of BaTiO_(3)can effectively reduce the band gap and significantly improve the optical absorption efficiency in the visible light region.The band gaps of Ba_(1-x)Zn_(x)TiO_(3)gradually decrease with the increase of Zn doping concentrations,which are mainly attributed to the bottom of the conduction band shift towards the low energy direction due to the strong coupling of s-p and p-d orbitals.When the doping concentration up to 0.25,the absorption edge of material undergoes a red shift,and a new absorption peak appears at the wavelength of about 690 nm.In addition,the static dielectric constants increase with the increase of doping concentrations.The introduction of Zn impurities can effectively increase the polarization of the bulk material,and thus enhancing the insulation and conductivity performance and reducing dielectric loss of barium titanate.

关 键 词：第一性原理 立方钛酸钡 电子结构 光吸收 介电性能 

分 类 号：TP391[自动化与计算机技术—计算机应用技术]