Hybrid functionals studies of structural and electronic properties of ZnxCd((1-x))S and (ZnxCd1-x)(SexS1-x) solid solution photocatalysts
文献类型：期刊论文
| 作者 | Huang, Jin-Dou1,2; Liu, Jian -Yong1; Han, Ke-Li1 |
| 刊名 | international journal of hydrogen energy
 |
| 出版日期 | 2012-12-01 |
| 卷号 | 37期号:23页码:17870-17881 |
| 关键词 | Solid solution Hybrid DFT Special quasirandom structures Photocatalyst |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000311865700025 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138090]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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