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Effects of non-metal dopants and defects on electronic properties of barium titanate as photocatalyst
Ma Z.-Q.1; Pan H.1; Wang Z.-S.1,2; Wong P.K.3
2015
Source PublicationInternational Journal of Hydrogen Energy
ISSN03603199
Volume40Issue:14Pages:4766-4776
Abstract

Design of novel photocatalyst through native defect and doping is a simple and effective approach to improve its performance in photocatalytic reaction, such as solar-driven hydrogen production. In this work, we present first-principles calculations on The engineering of The electronic structure of BaTiO by creating defects and introducing dopants for its application in photocatalytic water-splitting. We show that native vacancies may change its conducting character, but is difficult to reduce its band gap. The reduction of band gap can be achieved by hydrogenation at high density and N substitution of oxygen, resulting in enhanced sun-light absorption. We further show that intermediate bands are created by substituting Ba with NH-pair and inserting interstitial N. These intermediate bands play an important role in The visible-light absorption. We expect that BaTiO with band structure modified by hydrogenation, N-doping, and NH-codoping can be applicable in solar-energy harvesting with improved efficiency.

KeywordBarium Titanate Defects Doping First-principles Calculation Water Splitting
DOI10.1016/j.ijhydene.2015.02.002
URLView the original
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS IDWOS:000352666600006
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Cited Times [WOS]:8   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
DEPARTMENT OF ELECTROMECHANICAL ENGINEERING
Affiliation1.Univ Macau, Fac Sci & Technol, Inst Appl Phys & Mat Engn, Macau, Peoples R China
2.Jiangxi Normal Univ, Coll Phys & Commun Elect, Nanchang 330022, Peoples R China
3.Univ Macau, Fac Sci & Technol, Dept Electromech Engn, Macau, Peoples R China
First Author AffilicationUniversity of Macau
Recommended Citation
GB/T 7714
Ma Z.-Q.,Pan H.,Wang Z.-S.,et al. Effects of non-metal dopants and defects on electronic properties of barium titanate as photocatalyst[J]. International Journal of Hydrogen Energy,2015,40(14):4766-4776.
APA Ma Z.-Q.,Pan H.,Wang Z.-S.,&Wong P.K..(2015).Effects of non-metal dopants and defects on electronic properties of barium titanate as photocatalyst.International Journal of Hydrogen Energy,40(14),4766-4776.
MLA Ma Z.-Q.,et al."Effects of non-metal dopants and defects on electronic properties of barium titanate as photocatalyst".International Journal of Hydrogen Energy 40.14(2015):4766-4776.
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