Residential College | false |
Status | 已發表Published |
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, Pak Kin3 | |
2015-04-20 | |
Source Publication | International Journal of Hydrogen Energy |
ISSN | 0360-3199 |
Volume | 40Issue: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. |
Keyword | Barium Titanate Defects Doping First-principles Calculation Water Splitting |
DOI | 10.1016/j.ijhydene.2015.02.002 |
URL | View the original |
Indexed By | SCIE |
Language | 英語English |
WOS Research Area | Chemistry ; Electrochemistry ; Energy & Fuels |
WOS Subject | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
WOS ID | WOS:000352666600006 |
Scopus ID | 2-s2.0-84925365992 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | Faculty of Science and Technology INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING DEPARTMENT OF ELECTROMECHANICAL ENGINEERING |
Corresponding Author | Pan H. |
Affiliation | 1.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 Affilication | University of Macau |
Corresponding Author Affilication | University 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, Pak Kin (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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