Investigations on tuning the band gaps of Al doped SrTiO3

Y. R. Wang; H. L. Tao; Y. Cui; S. M. Liu; M. He; B. Song; J. K. Jian; Z. H. Zhang

doi:10.1016/j.cplett.2020.137879

Investigations on tuning the band gaps of Al doped SrTiO₃

Y. R. Wang
, H. L. Tao
, Y. Cui
, S. M. Liu
, M. He
, B. Song
, J. K. Jian
, Z. H. Zhang^*

^*Corresponding author for this work

School of Astronautics

Dalian Jiaotong University
Dalian Minzu University
Guangdong University of Technology

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Abstract

Electronic structures of pure and Al-doped SrTiO₃ (STO) were investigated by first-principles calculations based on the density functional theory. For Sr_1−xAl_xTiO₃ (x = 0.125, 0.25), Al impurity bands were observed at the Fermi level and the band gap of SrTiO₃was 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 ABO₃ 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.

Original language	English
Article number	137879
Journal	Chemical Physics Letters
Volume	757
DOIs	https://doi.org/10.1016/j.cplett.2020.137879
State	Published - 16 Oct 2020

Keywords

Density of states
Electronic structure
First-principles calculations
Optical properties

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10.1016/j.cplett.2020.137879

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title = "Investigations on tuning the band gaps of Al doped SrTiO3",

abstract = "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 SrTiO3was 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 ABO3 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.",

keywords = "Density of states, Electronic structure, First-principles calculations, Optical properties",

author = "Wang, \{Y. R.\} and Tao, \{H. L.\} and Y. Cui and Liu, \{S. M.\} and M. He and B. Song and Jian, \{J. K.\} and Zhang, \{Z. H.\}",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

month = oct,

day = "16",

doi = "10.1016/j.cplett.2020.137879",

language = "英语",

volume = "757",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Investigations on tuning the band gaps of Al doped SrTiO3

AU - Wang, Y. R.

AU - Tao, H. L.

AU - Cui, Y.

AU - Liu, S. M.

AU - He, M.

AU - Song, B.

AU - Jian, J. K.

AU - Zhang, Z. H.

PY - 2020/10/16

Y1 - 2020/10/16

N2 - 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 SrTiO3was 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 ABO3 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.

AB - 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 SrTiO3was 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 ABO3 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.

KW - Density of states

KW - Electronic structure

KW - First-principles calculations

KW - Optical properties

UR - https://www.scopus.com/pages/publications/85090010751

U2 - 10.1016/j.cplett.2020.137879

DO - 10.1016/j.cplett.2020.137879

M3 - 文章

AN - SCOPUS:85090010751

SN - 0009-2614

VL - 757

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 137879

ER -

Investigations on tuning the band gaps of Al doped SrTiO₃

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