THE ELECTRONIC AND OPTICAL PROPERTIES OF X-DOPED SrTiO3 (X = Rh, Pd, Ag): A FIRST-PRINCIPLES CALCULATIONS

被引：8

作者：

Qiu, Bo ^{[1
]}

Yan, Xin-Guo ^{[1
]}

Huang, Wei-Qing ^{[1
]}

Huang, Gui-Fang ^{[1
]}

Jiao, Chao ^{[1
]}

Zhan, Si-Qi ^{[1
]}

Long, Jin-Ping ^{[1
]}

Yang, Zheng-Mei ^{[1
]}

Wan, Zhuo ^{[1
]}

机构：

[1] Hunan Univ, Key Lab Micronano Phys & Technol Hunan Prov, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China

来源：

INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2014年 / 28卷 / 09期

关键词：

First-principles calculations; electronic and optical properties; SrTiO3; doping effect; VISIBLE-LIGHT IRRADIATION; PHOTOCATALYTIC HYDROGEN GENERATION; WATER; METAL; NITROGEN; NANOSHEETS; CATALYSTS; DRIVEN; OXYGEN; TIO2;

D O I：

10.1142/S0217979214500313

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The electronic and optical properties of X-doped (X = Rh, Pd, Ag) cubic SrTiO3 in perovskite structure are investigated using first-principles calculations. The strength of the Ti-O bonds near the substitutional X impurity is found to be weakened by the shorter X-O bonds. Three types of electronic characteristics due to X-doping are demonstrated. X-doping decreases the band gap of SrTiO3, extending the optical absorption edge to visible light. Although Pd-doped SrTiO3 has the greatest absorption in the visible light region, its photocatalytic activity is lower than that of Rh-doped SrTiO3, because the intermediate bands from the 4d orbitals of the Pd dopant act as recombination centers. The theoretical results coincide with the available experimental results.

引用

页数：11

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