Investigations on tuning the band gaps of Al doped SrTiO3

被引：19
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
相关论文
共 23 条
[1]   An overview on semiconductor particulate systems for photoproduction of hydrogen [J].
Ashokkumar, M .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 1998, 23 (06) :427-438
[2]   OPTICAL PROPERTIES AND BAND STRUCTURE OF SRTIO3 AND BATIO3 [J].
CARDONA, M .
PHYSICAL REVIEW, 1965, 140 (2A) :A651-&
[3]   Theoretical Investigation of the Metal-Doped SrTiO3 Photocatalysts for Water Splitting [J].
Chen, Hsin-Chieh ;
Huang, Chao-Wei ;
Wu, Jeffrey C. S. ;
Lin, Shiang-Tai .
JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (14) :7897-7903
[4]   Efficient Photocatalytic Water Splitting Using Al-Doped SrTiO3 Coloaded with Molybdenum Oxide and Rhodium-Chromium Oxide [J].
Chiang, Tzu Hsuan ;
Lyu, Hao ;
Hisatomi, Takashi ;
Goto, Yosuke ;
Takata, Tsuyoshi ;
Katayama, Masao ;
Minegishi, Tsutomu ;
Domen, Kazunari .
ACS CATALYSIS, 2018, 8 (04) :2782-2788
[5]   First principles methods using CASTEP [J].
Clark, SJ ;
Segall, MD ;
Pickard, CJ ;
Hasnip, PJ ;
Probert, MJ ;
Refson, K ;
Payne, MC .
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :567-570
[6]   First principle calculations of electronic, band structural, and optical properties of BixSr1-xTiO3 perovskite [J].
Fang, Yuzhen ;
Kong, Xiangjin ;
Wang, Dongting ;
Liu, Junhai ;
Cui, Shouxin .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2019, 127 :107-114
[7]   Spatial separation of photochemical oxidation and reduction reactions on the surface of ferroelectric BaTiO3 [J].
Giocondi, JL ;
Rohrer, GS .
JOURNAL OF PHYSICAL CHEMISTRY B, 2001, 105 (35) :8275-8277
[8]   A Particulate Photocatalyst Water-Splitting Panel for Large-Scale Solar Hydrogen Generation [J].
Goto, Yosuke ;
Hisatomi, Takashi ;
Wang, Qian ;
Higashi, Tomohiro ;
Ishikiriyama, Kohki ;
Maeda, Tatsuya ;
Sakata, Yoshihisa ;
Okunaka, Sayuri ;
Tokudome, Hiromasa ;
Katayama, Masao ;
Akiyama, Seiji ;
Nishiyama, Hiroshi ;
Inoue, Yasunobu ;
Takewaki, Takahiko ;
Setoyama, Tohru ;
Minegishi, Tsutomu ;
Takata, Tsuyoshi ;
Yamada, Taro ;
Domen, Kazunari .
JOULE, 2018, 2 (03) :509-520
[9]   Electronic band structure of Nb doped SrTiO3 from first principles calculation [J].
Guo, XG ;
Chen, XS ;
Sun, YL ;
Sun, LZ ;
Zhou, XH ;
Lu, W .
PHYSICS LETTERS A, 2003, 317 (5-6) :501-506
[10]   Flux-mediated doping of SrTiO3 photocatalysts for efficient overall water splitting [J].
Ham, Yeilin ;
Hisatomi, Takashi ;
Goto, Yosuke ;
Moriya, Yosuke ;
Sakata, Yoshihisa ;
Yamakata, Akira ;
Kubota, Jun ;
Domen, Kazunari .
JOURNAL OF MATERIALS CHEMISTRY A, 2016, 4 (08) :3027-3033
123