| Mo掺杂调控钛酸铋钠铁电陶瓷带隙的实验与第一性原理研究 |
| |
| 引用本文： | 谢晓宇,黎清宁,周昌荣,胡朝浩,袁昌来,许积文. Mo掺杂调控钛酸铋钠铁电陶瓷带隙的实验与第一性原理研究[J]. 硅酸盐通报, 2021, 40(9): 3098-3104 |
| |
| 作者姓名： | 谢晓宇 黎清宁 周昌荣 胡朝浩 袁昌来 许积文 |
| |
| 作者单位： | 桂林电子科技大学材料科学与工程学院,桂林 541004;桂林电子科技大学材料科学与工程学院,桂林 541004;桂林电子科技大学,广西信息材料重点实验室,桂林 541004 |
| |
| 基金项目： | 国家自然科学基金(51862004);广西自然科学基金(2017GXNSFAA198339);广西电子信息材料构效关系重点实验室基金(172003-Z) |
| |
| 摘 要： | 为改善钛酸铋钠基无铅陶瓷的铁电光伏特性,通过传统固相法制备了B位Mo掺杂的Na0.5 Bi0.5(Ti1-x Mox)O3(BNT-Mox,x=0～0.02)无铅铁电陶瓷.通过XRD、拉曼光谱、吸收光谱等测试方法,结合基于密度泛函理论的第一性原理计算,研究了Mo掺杂对BNT陶瓷体系带隙的影响规律及机理.结果表明:随着M...
|
| 关 键 词： | 钛酸铋钠 第一性原理 光学带隙 能带结构 态密度 |
| 收稿时间： | 2021-03-23 |
Band Gap Experimental and First-Principles Study on Mo doping Modification of Sodium Bismuth Titanate Ferroelectric Ceramics |
| |
| XIE Xiaoyu,LI Qingning,ZHOU Changrong,HU Chaohao,YUAN Changlai,XU Jiwen. Band Gap Experimental and First-Principles Study on Mo doping Modification of Sodium Bismuth Titanate Ferroelectric Ceramics[J]. Bulletin of the Chinese Ceramic Society, 2021, 40(9): 3098-3104 |
| |
| Authors: | XIE Xiaoyu LI Qingning ZHOU Changrong HU Chaohao YUAN Changlai XU Jiwen |
| |
| Affiliation: | 1. School of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, China;2. Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, China |
| |
| Abstract: | To improve the ferroelectric photovoltaic characteristic of bismuth sodium titanate-based lead-free ceramics. The B-site Mo-doped Na0.5Bi0.5(Ti1-xMox)O3 (BNT-Mox, the value of x is 0 to 0.02) lead-free ferroelectric ceramic was synthesized by the conventional solid state reaction method. The optical band gap of the ceramic was researched by XRD, Raman spectroscopy, absorption spectroscopy, combining the calculations based on first-principles density functional theory (DFT). The experiment results show that with the increase of the content, the optical band gap decreases firstly and then increases. The minimum value of band gap is 2.33 eV when x=1% and the maximum value of light absorption intensity is 69%. The DFT calculation results of the band structure and density of states show that the band gap is shifted from indirect to direct mode by the Mo 4d orbit after the Mo doped, and led to the decrease of band gap. There is a competitive relationship between the impurity energy level caused by Mo doping and the Moss-Bolstein effect in band gap regulation, which could control the band structure of BNT effectively. |
| |
| Keywords: | sodium bismuth titanate first-principles optical band gap band structure density of state |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《硅酸盐通报》浏览原始摘要信息 |
|
点击此处可从《硅酸盐通报》下载免费的PDF全文 |
|
