First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal

Xue, Yuanbin1,2,3; Wang, Wenyuan4; Guo, Yao1

2018-02-16

10.1016/j.cplett.2018.01.036

CHEMICAL PHYSICS LETTERS   影响因子和分区

0009-2614

1873-4448

We investigated the atomic and electronic properties of (100) stacking fault (SF) in undoped and La-doped BaSnO3 by first-principles calculations. It was found that 1/2[111] (100) SF is energetically favorable when Ba atoms occupy the interface while 1/2 (100) [101] SF becomes the most stable when the SF interface is occupied by Sn atoms. SF influences the distribution of La dopant and the electric properties of the system. In the presence of SF, electronic states near the Fermi level decrease and the bandgap expands by about 0.6 eV. Our results suggest that SF is one of the possible origins for the performance degradation. (C) 2018 Elsevier B.V. All rights reserved.

BaSnO3 Stacking fault First-principles calculations La doping

SCI ; EI

英语

其他

National Natural Science Foundation of China[21302003]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000424632900012

ELSEVIER SCIENCE BV

20180604777118

Atoms ; Calculations ; Doping (additives) ; Electronic properties

Mathematics:921 ; Atomic and Molecular Physics:931.3 ; Crystal Lattice:933.1.1

CHEMISTRY

Web of Science

1.Anyang Inst Technol, Dept Chem & Environm Engn, Anyang 455000, Peoples R China
2.Wuhan Univ, Sch Phys & Technol, Wuhan 430072, Hubei, Peoples R China
3.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Peoples R China
4.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China

Xue, Yuanbin,Wang, Wenyuan,Guo, Yao. First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal[J]. CHEMICAL PHYSICS LETTERS,2018,694:65-69.

Xue, Yuanbin,Wang, Wenyuan,&Guo, Yao.(2018).First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal.CHEMICAL PHYSICS LETTERS,694,65-69.

Xue, Yuanbin,et al."First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal".CHEMICAL PHYSICS LETTERS 694(2018):65-69.