First principles study of structure and property of Nb5+-doped SrTiO3

被引：3

作者：

Gong Ling-Yun ^{[1
]}

Zhang Ping ^{[1
]}

Chen Qian ^{[1
,2
]}

Lou Zhi-Hao ^{[1
]}

Xu Jie ^{[1
]}

Gao Feng ^{[1
]}

机构：

[1] Northwestern Polytech Univ, Sch Mat Sci & Engn, State Key Lab Solidificat Proc, Xian 710072, Peoples R China

[2] Northwestern Polytech Univ, Sch Chem & Chem Engn, Xian 710072, Peoples R China

来源：

ACTA PHYSICA SINICA | 2021年 / 70卷 / 22期

基金：

中国国家自然科学基金;

关键词：

Nb5+ doping SrTiO3; first principles; optical properties; thermal properties; NB-DOPED SRTIO3; ELECTRONIC-STRUCTURE; THERMOELECTRIC PERFORMANCE; OPTICAL-PROPERTIES; AB-INITIO; CONDUCTIVITY; FILMS;

D O I：

10.7498/aps.70.20211241

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The modification of SrTiO3 materials by doping Nb5+ ions in B-site is studied through using the first-principles method to calculate the electronic structure, optical properties, mechanical properties and thermal properties at different Nb5+ doping concentrations. The calculation results show that as the doping content of Nb5+ increases, the lattice parameters increase. After being doped with Nb5+, SrTiO3 changes from an indirect band gap compound into a direct band gap compound. Doping Nb5+ can reduce the reflection coefficient, absorption coefficient, and energy loss of SrTiO3 material, which can be used to modify its optical properties. Additionally, the brittleness of SrTiO3 material is improved through doping Nb5+. As the doping content of Nb5+ increases, the elastic modulus of the material hardly changes, the shear modulus and Young's modulus decrease, the Poisson's ratio increases, and the Debye temperature decreases, and both the lattice thermal conductivity and the theoretical minimum lattice thermal conductivity decrease as well.

引用

页数：10

共 42 条

[1] Sol-gel synthesis, spark plasma sintering, structural characterization, and thermal conductivity measurement of heavily Nb-doped SrTiO3/TiO2 nanocomposites [J].