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题名: Hybrid functionals studies of structural and electronic properties of ZnxCd((1-x))S and (ZnxCd1-x)(SexS1-x) solid solution photocatalysts
作者: Huang, Jin-Dou1, 2;  Liu, Jian -Yong1;  Han, Ke-Li1
关键词: Solid solution ;  Hybrid DFT ;  Special quasirandom structures ;  Photocatalyst
刊名: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
发表日期: 2012-12-01
DOI: 10.1016/j.ijhydene.2012.09.003
卷: 37, 期:23, 页:17870-17881
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Electrochemistry ;  Energy & Fuels
研究领域[WOS]: Chemistry ;  Electrochemistry ;  Energy & Fuels
英文摘要: The 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.
关键词[WOS]: VISIBLE-LIGHT ;  HYDROGEN-PRODUCTION ;  SPRAY-PYROLYSIS ;  OPTICAL-PROPERTIES ;  CADMIUM-SULFIDE ;  WATER ;  CDS ;  NANOCRYSTALS ;  ENERGY ;  FILMS
语种: 英语
WOS记录号: WOS:000311865700025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138090
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.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:
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.
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