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题名: Tailoring the electronic structure of beta-Ga2O3 by non-metal doping from hybrid density functional theory calculations
作者: Guo, Weiyan1;  Guo, Yating1;  Dong, Hao1;  Zhou, Xin2
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2015
DOI: 10.1039/c4cp05637j
卷: 17, 期:8, 页:5817-5825
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: A systematic study using density functional theory has been performed for beta-Ga2O3 doped with nonmetal elements X (X = C, N, F, Si, P, S, Cl, Se, Br, and I) to evaluate the effect of doping on the band edges and photocatalytic activity of beta-Ga2O3 . The utilization of a more reliable hybrid density functional, as prescribed by Heyd, Scuseria and Ernzerhof, is found to be effective in predicting the band gap of beta-Ga2O3 (4.5 eV), in agreement with the experimental result (4.59 eV). Based on the relaxed structures of X-doped systems, the defect formation energies and the plots of density of states have been calculated to analyze the band edges, the band gap states and the preferred doping sites. Our results show that the doping is energetically favored under Ga-rich growth conditions with respect to O-rich growth conditions. It is easier to replace the threefold coordinated O atom with non-metal elements compared to the fourfold coordinated O atom. X-doped systems (X = C, Si, P) show no change in the band gap, with the presence of discrete midgap states, which have adverse effect on the photocatalytic properties. The photocatalytic redox ability can be improved to a certain extent by doping with N, S, Cl, Se, Br, and I. The band alignments for Se-doped and I-doped beta-Ga2O3 are well positioned for the feasibility of both photo-oxidation and photoreduction of water, which are promising photocatalysts for water splitting in the visible region.
关键词[WOS]: VISIBLE-LIGHT PHOTOCATALYSIS ;  TOTAL-ENERGY CALCULATIONS ;  AUGMENTED-WAVE METHOD ;  D(10) CONFIGURATION ;  WATER DECOMPOSITION ;  HYDROGEN-PRODUCTION ;  OPTICAL-PROPERTIES ;  SINGLE-CRYSTALS ;  BAND-STRUCTURE ;  BASIS-SET
语种: 英语
WOS记录号: WOS:000349697200035
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146014
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, Inst Chem Functionalized Mat, Sch Chem & Chem Engn, Dalian 116029, Liaoning, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian Natl Lab Clean Energy, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Guo, Weiyan,Guo, Yating,Dong, Hao,et al. Tailoring the electronic structure of beta-Ga2O3 by non-metal doping from hybrid density functional theory calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17(8):5817-5825.
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