第一性原理计算Sn掺杂钛酸钡陶瓷的压电性能  

First-principles Calculation and Analysis of Piezoelectric Properties of Sn-doped Barium Titanate Ceramics

作　　者：王婉茹 李彩霞 马晓轩 李成龙 计楠 李天奇 WANG Wanru;LI Caixia;MA Xiaoxuan;LI Chenglong;JI Nan;LI Tianqi(School of Science,Harbin University of Science and Technology,Harbin 150080,China;College of Energy and Machinery,Dezhou University,Dezhou 253025,China)

机构地区：[1]哈尔滨理工大学理学院,哈尔滨150080 [2]德州学院能源与机械学院,山东德州253025

出　　处：《哈尔滨理工大学学报》2024年第3期134-140,共7页Journal of Harbin University of Science and Technology

基　　金：黑龙江省自然科学基金面上项目(E2016041)。

摘　　要：为了探究Sn掺杂钛酸钡无铅压电陶瓷的微观结构和宏观电学性能的调控机理。采用第一性原理的密度泛函理论方法计算了锡钛酸钡陶瓷(BaTi_(1-x)Sn_(x)O_(3),简写为BTSx,x=0,0.125,0.20,0.25,0.33和0.50)的能带结构、态密度和压电性能,研究了其压电性调控机理。研究发现:钛酸钡陶瓷的带隙宽度为1.780 eV,在所研究的组分范围内,随着Sn掺杂量的增加,BTSx陶瓷样品的带隙宽度单调减小。其态密度图谱表明原子之间的轨道杂化使压电性更稳定,钛酸钡陶瓷中B位Sn掺杂使其室温压电性能增强。To explore the regulation mechanism of microstructure and macroscopic electrical properties of Sn doped BaTiO_(3) leadfree piezoelectric ceramics.Based on density functional theory,the band structure,state density and piezoelectric properties of BaTi_(1-x)Sn_(x)O_(3)ceramics(abbreviated as BTSx,x=0,0.125,0.20,0.25,0.33 and 0.50)were calculated by first-principles,and the piezoelectric regulation mechanism was analyzed.The results show that the band gap width of BaTiO_(3) ceramics is 1.780 eV,It is found that in the range of the studied components,with the increase of Sn doping,the band gap width of BTSx samples decreases monotonically,the densities of states show that the hybridization between atoms makes the piezoelectric property more stable,and the B-site Sn doping enhances the room temperature piezoelectric performance of the sample.

关 键 词：第一性原理 BaTiO_(3)陶瓷 电子结构 压电性 

分 类 号：O47[理学—半导体物理]