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

共 50 条

[41] LONG LIVED PHOTOCHROMISM IN DOPED SRTIO3
WILD, RL
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1974, 19 (04): : 560 - 560
[42] Dielectric properties of Mn doped SrTiO3
Savinov, M.
Trepakov, V. A.
Syrnikov, P. P.
Zelezny, V.
Pokorny, J.
Dejneka, A.
Jastrabik, L.
Galinetto, P.
JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (09)
[43] PHOTOCHROMISM IN NICKEL-DOPED SRTIO3
BLAZEY, KW
KOIDL, P
BERLINGER, W
MULLER, KA
FERROELECTRICS, 1976, 13 (1-4) : 289 - 289
[44] Magnetic Properties of Nitrogen Doped SrTiO3
Liu, C. M.
Xiang, X.
Zu, X. T.
CHINESE JOURNAL OF PHYSICS, 2009, 47 (06) : 893 - 900
[45] ELECTROCHEMICAL INVESTIGATIONS OF CONDUCTIVITY AND CHEMICAL DIFFUSION IN PURE AND DOPED CUBIC SRTIO3 AND BATIO3
MAIER, J
SCHWITZGEBEL, G
HAGEMANN, HJ
JOURNAL OF SOLID STATE CHEMISTRY, 1985, 58 (01) : 1 - 13
[46] Experimental and theoretical investigations on the lattice defects and sintering atmosphere tuning the colossal permittivity of SrTiO3 ceramics
Xue, Keying
Li, Lingxia
Du, Mingkun
Wang, Menglong
CERAMICS INTERNATIONAL, 2024, 50 (05) : 8091 - 8098
[47] Influence of Al-doped SrTiO3 cores on hydrogen evolution from SrTiO3/TiO2 core-shell catalysts
Song, Wenjia
Salvador, Paul A.
Rohrer, Gregory S.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2025,
[48] Tuning Rashba spin-orbit coupling at LaAlO3/SrTiO3 interfaces by band filling
Yin, Chunhai
Seiler, Patrick
Tang, Lucas M. K.
Leermakers, Inge
Lebedev, Nikita
Zeitler, Uli
Aarts, Jan
PHYSICAL REVIEW B, 2020, 101 (24)
[49] Photoluminescence from rare-earth-ion doped SrTiO3 with Al addition
Okamoto, S
Kobayashi, H
Yamamoto, H
PHYSICS AND CHEMISTRY OF LUMINESCENT MATERIALS, 2000, 99 (40): : 39 - 44
[50] Defect reduction in SrTiO3 by Al addition
Okamoto, S
Tanaka, S
Yamamoto, H
JOURNAL OF LUMINESCENCE, 2000, 87-9 : 577 - 579

← 1 2 3 4 5 →