Investigations on tuning the band gaps of Al doped SrTiO3

被引：17

作者：

Wang, Y. R. ^{[1
]}

Tao, H. L. ^{[1
]}

Cui, Y. ^{[1
]}

Liu, S. M. ^{[1
]}

He, M. ^{[2
]}

Song, B. ^{[3
]}

Jian, J. K. ^{[4
]}

Zhang, Z. H. ^{[1
]}

机构：

[1] Dalian Jiaotong Univ, Sch Mat Sci & Engn, Dalian 116028, Liaoning, Peoples R China

[2] Dalian Minzu Univ, Sch Phys & Mat Engn, Dalian 116600, Liaoning, Peoples R China

[3] Harbin Inst Technol, Acad Fundamental & Interdisciplinary Sci, Harbin 150080, Peoples R China

[4] Guangdong Univ Technol, Sch Phys & Optoelect Engn, Guangzhou 510006, Guangdong, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2020年 / 757卷

基金：

中国国家自然科学基金;

关键词：

First-principles calculations; Density of states; Optical properties; Electronic structure; OPTICAL-PROPERTIES; ELECTRONIC-STRUCTURE; EFFICIENT; PHOTOCATALYSTS;

D O I：

10.1016/j.cplett.2020.137879

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Electronic structures of pure and Al-doped SrTiO3 (STO) were investigated by first-principles calculations based on the density functional theory. For Sr1-xAlxTiO3 (x = 0.125, 0.25), Al impurity bands were observed at the Fermi level and the band gap of SrTiO3 was effectively tuned. According to the calculated densities of states, there was obvious hybridization between O-2p and Ti-3d orbitals. The A-site ions in the ABO(3) perovskite structure played a key role in the tuning of the band gaps. When Sr was replaced by Al, the covalent bond of Ti-O was strengthened. The results had implications for the experimentally observed photocatalytic functionalities of SrTiO3.

引用

页数：5

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