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Origin of the Enhanced Visible Photocatalytic Activity in (N, C)-Codoped ZnS Studied from Density Functional Theory
Sun, Honggang1; Zhao, Xian1; Zhang, Liang3; Fan, Weiliu1,2
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2011-02-10
DOI10.1021/jp110263e
Volume115Issue:5Pages:2218-2227
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordCO-DOPED TIO2 ; LIGHT IRRADIATION ; H-2 EVOLUTION ; FUTURE-PROSPECTS ; FLUORINATED TIO2 ; CODOPED TIO2 ; HYDROGEN ; OXIDATION ; CARBON
AbstractDensity 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.
Language英语
WOS IDWOS:000286868600104
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/321008/142439
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Sun, Honggang,Zhao, Xian,Zhang, Liang,&Fan, Weiliu.(2011).Origin of the Enhanced Visible Photocatalytic Activity in (N, C)-Codoped ZnS Studied from Density Functional Theory.JOURNAL OF PHYSICAL CHEMISTRY C,115(5),2218-2227.
MLA Sun, Honggang,et al."Origin of the Enhanced Visible Photocatalytic Activity in (N, C)-Codoped ZnS Studied from Density Functional Theory".JOURNAL OF PHYSICAL CHEMISTRY C 115.5(2011):2218-2227.
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