作者:王婉茹，李彩霞，马晓轩，李成龙，计楠，李天奇
Authors:WANG Wanru,LI Caixia,MA Xiaoxuan,LI Chenglong,JI Nan,LI Tianqi
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(BaTi1 - x Snx O3 ,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。
Abstract:To explore the regulation mechanism of microstructure and macroscopic electrical properties of Sn-doped BaTiO3 lead- free piezoelectric ceramics. Based on density functional theory, the band structure, state density and piezoelectric properties of ceramics (BaTi1 - x Snx O3 ,abbreviated as BTSx,x =0 , 0. 125 , 0. 20 , 0. 25 , 0. 33 and 0. 50) were calculated by using first-principles, and the piezoelectric regulation mechanism was analyzed. The results show that the BaTiO3 ceramic band gap width 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 ceramic samples decreases monotonically. The state density pattern shows that the hybridization between atoms makes the piezoelectric property more stable, and the B-position Sn doping enhances the room temperature piezoelectric performance of the sample.

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