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Band Structure Engineering: Insights from Defects, Band Gap, and Electron Mobility, from Study of Magnesium Tantalate
Liu, Taifeng1,2,5; Dupuis, Michel1,2,3,4; Li, Can1,2
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2016-04-07
ISSN1932-7447
DOI10.1021/acs.jpcc.5b12314
Volume120Issue:13Pages:6930-6937
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 KeywordN-DOPED TIO2 ; LIGHT PHOTOCATALYTIC ACTIVITY ; DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; VISIBLE-LIGHT ; TITANIUM-DIOXIDE ; WATER ; ORIGIN ; SRTIO3
AbstractAnion doping of semiconductors with nitrogen is a strategy often adopted to narrow the band gap of semiconductors and increase the range of light absorption. However, the influence of nitrogen doping on the electron mobility in the semiconductor is not fully understood and characterized. In this work, we used magnesium tantalate MgTa2O6 as a model system and hybrid density-functional theory calculations to characterize the mobility of electrons using the small polaron model in the presence of nitrogen-doping defects as well as oxygen-vacancy defects. We found that electron mobility is not significantly affected when MgTa2O6 is doped with a molar ratio N/O of similar to 2%. However, in the presence of oxygen vacancies combined with nitrogen doping with the same molar ratio N/O of similar to 2%, the barrier to electron hopping in the vicinity of the defects is much lower than that in pristine MgTa2O6 and in MgTa2O6 with oxygen-vacancy defects only. These results suggest that nitrogen doping combined with anion vacancy not only narrows band gap but also enhances electron mobility, a finding that may lead to new strategies toward synthesizing more efficient photo catalysts.
Language英语
WOS IDWOS:000373862700003
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/170739
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi, Can
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China
3.SUNY Buffalo, Dept Chem & Biol Engn, Buffalo, NY 14260 USA
4.SUNY Buffalo, Computat & Data Enabled Sci & Engn Program, Buffalo, NY 14260 USA
5.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Liu, Taifeng,Dupuis, Michel,Li, Can. Band Structure Engineering: Insights from Defects, Band Gap, and Electron Mobility, from Study of Magnesium Tantalate[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(13):6930-6937.
APA Liu, Taifeng,Dupuis, Michel,&Li, Can.(2016).Band Structure Engineering: Insights from Defects, Band Gap, and Electron Mobility, from Study of Magnesium Tantalate.JOURNAL OF PHYSICAL CHEMISTRY C,120(13),6930-6937.
MLA Liu, Taifeng,et al."Band Structure Engineering: Insights from Defects, Band Gap, and Electron Mobility, from Study of Magnesium Tantalate".JOURNAL OF PHYSICAL CHEMISTRY C 120.13(2016):6930-6937.
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