Investigations on tuning the band gaps of Al doped SrTiO3

被引：18
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.
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页数：5
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