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题名: Trends in non-metal doping of the SrTiO3 surface: a hybrid density functional study
作者: Guo, Yating1;  Qiu, Xiaowei1;  Dong, Hao1;  Zhou, Xin2
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2015
DOI: 10.1039/c5cp03005f
卷: 17, 期:33, 页:21611-21621
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Doping of the SrTiO3 surface with non-metal atoms (X = C, N, F, Si, P, S, Cl, Se, Br and I) has been considered in a systematic study by performing periodic density functional theory calculations using the hybrid HSE06 functional, with the objective of improving its photocatalytic activity for water splitting under visible light. Our results found that the doping in the top layer of the SrTiO3(001) surface is energetically favored. An X (X = C, N and F) atom with a relatively small atomic radius tends to substitute the O atom in the TiO2-terminated surface, while the preferential occupation of the X (X = P, S, Cl, Se and Br) atom with larger atomic radius takes place at the O position in the SrO-terminated surface. X-doped surfaces (X = C, Si and P) show the presence of discrete midgap states, which are detrimental to photocatalysis. Due to the appearance of surface O 2p states, the band gap of the pure TiO2-terminated surface is calculated to be 2.56 eV, which is much narrower than that of bulk SrTiO3 (3.4 eV). Our results indicate that the band alignments of N-doped, Br-doped and I-doped SrTiO3(001) surfaces are well positioned for the feasibility of photo-oxidation and photo-reduction of water, which are promising for water splitting in the visible light region.
关键词[WOS]: VISIBLE-LIGHT IRRADIATION ;  TOTAL-ENERGY CALCULATIONS ;  FLUORINE-DOPED SRTIO3 ;  AUGMENTED-WAVE METHOD ;  PHOTOCATALYTIC ACTIVITY ;  AB-INITIO ;  PHOTOOXIDATION PROPERTIES ;  ELECTRONIC-PROPERTIES ;  OPTICAL-PROPERTIES ;  CODOPED SRTIO3
语种: 英语
WOS记录号: WOS:000359596600068
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146447
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Liaoning Normal Univ, Sch Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Liaoning, Peoples R China
2.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Guo, Yating,Qiu, Xiaowei,Dong, Hao,et al. Trends in non-metal doping of the SrTiO3 surface: a hybrid density functional study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17(33):21611-21621.
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