First-principles investigation of metal-doped cubic BaTiO3

被引：41

作者：

Yang, Fan ^{[1
,2
]}

Lin, Shiwei ^{[1
,2
]}

Yang, Liang ^{[2
]}

Liao, Jianjun ^{[1
]}

Chen, Yongjun ^{[1
]}

Wang, Cai-Zhuang ^{[3
,4
]}

机构：

[1] Hainan Univ, State Key Lab Marine Resource Utilizat South Chin, Haikou 570228, Hainan, Peoples R China

[2] Hainan Univ, Coll Mat & Chem Engn, Haikou 570228, Hainan, Peoples R China

[3] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA

[4] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA

来源：

MATERIALS RESEARCH BULLETIN | 2017年 / 96卷

基金：

中国国家自然科学基金; 国家高技术研究发展计划(863计划);

关键词：

First-principles calculation; Metal-doped BaTiO3; Formation energy; Electronic properties; Effective mass; GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; OPTICAL-PROPERTIES; ELECTRICAL-PROPERTIES; PEROVSKITES; TRANSITION; TIO2; NB;

D O I：

10.1016/j.materresbull.2017.03.023

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic properties of metal-doped cubic BaTiO3 have been investigated using first-principles calculations. Through systematic analysis on effects of various metals doping through substituting Ti with the main group, 3d and 4d transitions metal atoms, we show that most transition metal doping can effectively reduce the band gap of BaTiO3. The partial density of states analysis indicates that different doping elements have different effects on the band-gap engineering. The effective mass of BaTiO3 before and after doping was further analyzed. And we found that the hole effective mass apparently decrease after Fe, Cu, Zn, Mo, and Ag doping, which could lead to increase of hole mobility and charge transfer enhancement. The calculation results showed that substituting Ti with Fe or Mo would be more effective for improving the photoelectric property of BaTiO3. Our theoretical calculations provide useful insights and beneficial guidance into experimental study of BaTiO3 in the photoelectric applications. (C) 2017 Elsevier Ltd. All rights reserved.

引用

页码：372 / 378

页数：7

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