The electronic structure, magnetic and optical properties of B-doped CeO2 (111) surface by first-principles

被引：12

作者：

Han, Rong ^{[1
]}

Qi, Mengyu ^{[1
]}

Mao, Zhuo ^{[1
]}

Lin, Xiang ^{[1
]}

Wu, Ping ^{[1
]}

机构：

[1] Tianjin Univ, Fac Sci, Inst Adv Mat Phys,Dept Appl Phys, Tianjin Key Lab Low Dimens Mat Phys & Preparing T, Tianjin 300072, Peoples R China

来源：

PHYSICS LETTERS A | 2020年 / 384卷 / 22期

基金：

中国国家自然科学基金;

关键词：

First-principles method; BCeO2 (111); Electronic structure; ODMS; Optical properties; MATERIALS DESIGN; OXYGEN VACANCY; MG; SI;

D O I：

10.1016/j.physleta.2020.126526

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The effects of B-doped CeO2 surface on electronic, magnetic and optical properties are explored by the first-principles. The replacement of Ce or O sites with B atom in doped CeO2 depends on the growth environment. For the cases of substitutional B at O site, the covalent bond property of Ce-B bond under the doping systems is more obvious than that of Ce-O bond under the undoped systems. When B is at the Ce site, the B-O bond manifests more stronger ionic property than the Ce-O. When B is at the O or Ce site, the B-doped systems produce the magnetic moment of approximately 3 and 1 mu(B), respectively. The calculated optical properties indicate that significant enhancement of the absorption peaks in the near-infrared regions for all doping cases. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：6

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