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题名: Origin of the Enhanced Visible Photocatalytic Activity in (N, C)-Codoped ZnS Studied from Density Functional Theory
作者: Sun, Honggang1;  Zhao, Xian1;  Zhang, Liang3;  Fan, Weiliu1, 2
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2011-02-10
DOI: 10.1021/jp110263e
卷: 115, 期:5, 页:2218-2227
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: Density functional theory calculations are used to investigate the origin of the experimentally observed changes in visible photoactivity of hexagonal wurtzite ZnS induced by (N, C) codoping. The accurate comparative analyses of geometric and electronic structures for the different doping models have been discussed. For the mono N- or C-doped ZnS systems, the substituted doping just induces a slight band gap narrowing (less than 0.2 eV), while the interstitial doping leads to more significant optical absorption red shift. However, the calculated energy indicates the formation of the interstitial doping is difficult with the lower impurity concentration. For the N+C-codoped systems, the electron transition from the impurity states in the gap to the conduction band will induce a large red shift, suggesting the visible-light absorption. However, the impurity states are partially occupied character, which may act as recombination center and reduce the photoinduced current density. The calculated results of 2N+C-codoped ZnS indicate the N-C-N timer structure was formed in the ZnS lattice, and the trimer doping induces a larger red shift of photoelectron transition and passivates the partially occupied states by the charge compensation effect in acceptor-donor-acceptor pair. Our work provides a solid basis for the rationalization of experimentally observed red shift of optical absorption in wurtzite ZnS as a consequence of (N, C) codoping and shows that 2N+C codoping will be a promising way for improving the visible-light activity of semiconductor photocatalysts.
关键词[WOS]: CO-DOPED TIO2 ;  LIGHT IRRADIATION ;  H-2 EVOLUTION ;  FUTURE-PROSPECTS ;  FLUORINATED TIO2 ;  CODOPED TIO2 ;  HYDROGEN ;  OXIDATION ;  CARBON
语种: 英语
WOS记录号: WOS:000286868600104
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142439
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.Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China
2.Shandong Univ, Dept Chem & Chem Engn, Jinan 250100, Peoples R China
3.CAS, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Sun, Honggang,Zhao, Xian,Zhang, Liang,et al. Origin of the Enhanced Visible Photocatalytic Activity in (N, C)-Codoped ZnS Studied from Density Functional Theory[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2011,115(5):2218-2227.
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