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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
关键词Solid Solution Hybrid Dft Special Quasirandom Structures Photocatalyst
刊名INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
2012-12-01
DOI10.1016/j.ijhydene.2012.09.003
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
关键词[WOS]VISIBLE-LIGHT ; HYDROGEN-PRODUCTION ; SPRAY-PYROLYSIS ; OPTICAL-PROPERTIES ; CADMIUM-SULFIDE ; WATER ; CDS ; NANOCRYSTALS ; ENERGY ; FILMS
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.
语种英语
WOS记录号WOS:000311865700025
引用统计
被引频次:19[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138090
专题中国科学院大连化学物理研究所
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
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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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