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Hybrid functionals studies of structural and electronic properties of ZnxCd((1-x))S and (ZnxCd1-x)(SexS1-x) solid solution photocatalysts
Huang, Jin-Dou1,2; Liu, Jian -Yong1; Han, Ke-Li1
KeywordSolid Solution Hybrid Dft Special Quasirandom Structures Photocatalyst
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
2012-12-01
DOI10.1016/j.ijhydene.2012.09.003
Volume37Issue:23Pages:17870-17881
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS KeywordVISIBLE-LIGHT ; HYDROGEN-PRODUCTION ; SPRAY-PYROLYSIS ; OPTICAL-PROPERTIES ; CADMIUM-SULFIDE ; WATER ; CDS ; NANOCRYSTALS ; ENERGY ; FILMS
AbstractThe structural and electronic properties of the wurtzite ZnxCd1-xS and (ZnxCd1-x)(SexS1-x) alloys are calculated using density functional theory calculations with HSE06 hybrid exchange-correlation functional. Special quasirandom structures are used to describe the disordered alloys, for x = 0.125, 0.25, 0.375, 0.5, 0.625, 0.75 and 0.875, respectively. Our calculations reveal that ZnxCd1-xS alloy with the appropriate Zn doping concentration not only causes the elevation of the conduction band minimum energy, but also increase the mobility of photogenerated holes and electrons, which well explains the high photocatalytic activity and stability of Zn0.2Cd0.8S alloy under a long-term light irradiation. Compared with ZnxCd1-xS alloy, (ZnxCd1-x)(SexS1-x) alloy holds greater potential to simultaneously meet band gap, band edge, and mobility criteria for water splitting. Theoretical results predict that (ZnxCd1-x)(SexS1-x) alloy with the ZnSe concentration in the range from 0.38 to 0.75 could be a more promising candidate than Zn0.2Cd0.8S alloy for photoelectrochemical hydrogen production through water splitting. Copyright (c) 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Language英语
WOS IDWOS:000311865700025
Citation statistics
Cited Times:22[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138090
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Huang, Jin-Dou,Liu, Jian -Yong,Han, Ke-Li. Hybrid functionals studies of structural and electronic properties of ZnxCd((1-x))S and (ZnxCd1-x)(SexS1-x) solid solution photocatalysts[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2012,37(23):17870-17881.
APA Huang, Jin-Dou,Liu, Jian -Yong,&Han, Ke-Li.(2012).Hybrid functionals studies of structural and electronic properties of ZnxCd((1-x))S and (ZnxCd1-x)(SexS1-x) solid solution photocatalysts.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,37(23),17870-17881.
MLA Huang, Jin-Dou,et al."Hybrid functionals studies of structural and electronic properties of ZnxCd((1-x))S and (ZnxCd1-x)(SexS1-x) solid solution photocatalysts".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 37.23(2012):17870-17881.
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