First-principles study of La and Sb-doping effects onelectronic structure and optical properties of SrTiO3

doi:10.1088/1674-1056/19/1/017101

中国物理B ›› 2010, Vol. 19 ›› Issue (1): 17101-017101.doi: 10.1088/1674-1056/19/1/017101

First-principles study of La and Sb-doping effects onelectronic structure and optical properties of SrTiO₃

张志勇¹, 闫军锋¹, 邓周虎¹, 贠江妮²

(1)School of Information Science and Technology, Northwest University, Xi'an 710127, China; (2)School of Information Science and Technology, Northwest University, Xi'an 710127, China;Institute of Photonics and Photon-Technology of Northwest University, Xi'an 710069, China

收稿日期:2009-05-08 修回日期:2009-07-23 出版日期:2010-01-15 发布日期:2010-01-15
基金资助:
Project supported by the Northwest University (NWU) Graduate Innovation and Creativity Funds (Grant No. 08YZZ47) and the Natural Science Foundation of Shaanxi Province of China (Grant No. 2009JM8013).

First-principles study of La and Sb-doping effects on electronic structure and optical properties of SrTiO₃

Yun Jiang-Ni(贠江妮)^a)b), Zhang Zhi-Yong(张志勇)^a)^†, Yan Jun-Feng(闫军锋)^a), and Deng Zhou-Hu(邓周虎)^a)

^a School of Information Science and Technology, Northwest University, Xi'an 710127, China; ^b Institute of Photonics and Photon-Technology of Northwest University, Xi'an 710069, China

Received:2009-05-08 Revised:2009-07-23 Online:2010-01-15 Published:2010-01-15
Supported by:
Project supported by the Northwest University (NWU) Graduate Innovation and Creativity Funds (Grant No. 08YZZ47) and the Natural Science Foundation of Shaanxi Province of China (Grant No. 2009JM8013).

摘要/Abstract

摘要： The effects of La and Sb doping on the electronic structure and optical properties of SrTiO₃ are investigated by first-principles calculation of the plane wave ultra-soft pseudo-potential based on density functional theory. The calculated results reveal that corner-shared TiO₆ octahedra dominate the main electronic properties of SrTiO₃, and its structural stability can be improved by La doping. The La³⁺ ion fully acts as an electron donor in Sr_0.875La_0.125TiO₃ and the Fermi level shifts into the conduction bands (CBs) after La doping. As for SrSb_0.125Ti_0.875O₃, there is a distortion near the bottom of the CBs for SrSb_0.125Ti_0.875O₃ after Sb doping and an incipient localization of some of the doped electrons trapped in the Ti site, making it impossible to describe the evolution of the density of states (DOS) within the rigid band model. At the same time, the DOSs of the two electron-doped systems shift towards low energies and the optical band gaps are broadened by about 0.4 and 0.6 eV for Sr_0.875La_0.125TiO₃ and SrSb_0.125Ti_0.875O₃, respectively. Moreover, the transmittance of SrSb_0.125Ti_0.875O₃ is as high as 95\% in most of the visible region, which is higher than that of Sr_0.875La_0.125TiO_3 (85\%). The wide band gap, the small transition probability and the weak absorption due to the low partial density of states (PDOS) of impurity in the Fermi level result in the significant optical transparency of SrSb_0.125Ti_0.875O₃.

Abstract: The effects of La and Sb doping on the electronic structure and optical properties of SrTiO₃ are investigated by first-principles calculation of the plane wave ultra-soft pseudo-potential based on density functional theory. The calculated results reveal that corner-shared TiO₆ octahedra dominate the main electronic properties of SrTiO₃, and its structural stability can be improved by La doping. The La³⁺ ion fully acts as an electron donor in Sr_0.875La_0.125TiO₃ and the Fermi level shifts into the conduction bands (CBs) after La doping. As for SrSb_0.125Ti_0.875O₃, there is a distortion near the bottom of the CBs for SrSb_0.125Ti_0.875O₃ after Sb doping and an incipient localization of some of the doped electrons trapped in the Ti site, making it impossible to describe the evolution of the density of states (DOS) within the rigid band model. At the same time, the DOSs of the two electron-doped systems shift towards low energies and the optical band gaps are broadened by about 0.4 and 0.6 eV for Sr_0.875La_0.125TiO₃ and SrSb_0.125Ti_0.875O₃, respectively. Moreover, the transmittance of SrSb_0.125Ti_0.875O₃ is as high as 95% in most of the visible region, which is higher than that of Sr_0.875La_0.125TiO₃ (85%). The wide band gap, the small transition probability and the weak absorption due to the low partial density of states (PDOS) of impurity in the Fermi level result in the significant optical transparency of SrSb_0.125Ti_0.875O₃.

Key words: density functional theory, SrTiO₃, doping, electronic structure

中图分类号: (Other inorganic compounds)

71.20.Ps

61.72.up (Other materials) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 78.40.Ha (Other nonmetallic inorganics)

贠江妮, 张志勇, 闫军锋, 邓周虎. First-principles study of La and Sb-doping effects onelectronic structure and optical properties of SrTiO₃[J]. 中国物理B, 2010, 19(1): 17101-017101.

Yun Jiang-Ni(贠江妮), Zhang Zhi-Yong(张志勇), Yan Jun-Feng(闫军锋), and Deng Zhou-Hu(邓周虎) . First-principles study of La and Sb-doping effects on electronic structure and optical properties of SrTiO₃[J]. Chin. Phys. B, 2010, 19(1): 17101-017101.

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First-principles study of La and Sb-doping effects onelectronic structure and optical properties of SrTiO₃

First-principles study of La and Sb-doping effects on electronic structure and optical properties of SrTiO₃

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