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dc.contributor.authorLuo, Yi
dc.contributor.authorWang, Sake
dc.contributor.authorRen, Kai
dc.contributor.authorChou, Jyh-Pin
dc.contributor.authorYu, Jin
dc.contributor.authorSun, Zhengming
dc.contributor.authorSun, Minglei
dc.date.accessioned2019-02-27T09:45:34Z
dc.date.available2019-02-27T09:45:34Z
dc.date.issued2019
dc.identifier.citationLuo Y, Wang S, Ren K, Chou J-P, Yu J, et al. (2019) Transition-metal dichalcogenides/Mg(OH)2 van der Waals heterostructures as promising water-splitting photocatalysts: a first-principles study. Physical Chemistry Chemical Physics 21: 1791–1796. Available: http://dx.doi.org/10.1039/c8cp06960c.
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.doi10.1039/c8cp06960c
dc.identifier.urihttp://hdl.handle.net/10754/631241
dc.description.abstractWe performed first-principles calculations of the structural, electronic, and optical properties of heterostructures which consist of transition metal dichalcogenides MX2 (M = Mo, W; X = S) stacked with Mg(OH)2. All the heterostructures are formed by van der Waals forces. The MoS2/Mg(OH)2 and WS2/Mg(OH)2 vdW heterostructures were found to be semiconductors with indirect bandgaps and possess intrinsic type-II band alignment. In particular, a comparison of the band edge positions with the redox potential of water indicates that the heterostructures are potential photocatalysts for water splitting, enabling water reduction on the MX2 layer and water oxidation on the Mg(OH)2 layer. Moreover, the photogenerated charges will be effectively separated in the presence of a large built-in electric field across the interface. In addition, all of the MX2/Mg(OH)2 heterostructures show strong optical absorption in the visible and infrared regions, indicating their promise for application in photocatalytic water splitting.
dc.description.sponsorshipYi Luo, Jin Yu, and Zhengming Sun are supported by the National Natural Science Foundation of China (Grant No. 51731004). Sake Wang is supported by the National Science Foundation for Young Scientists of China (Grant No. 11704165), and the Science Foundation of Jinling Institute of Technology (Grant No. 40620064). Dr Minglei Sun hopes to express his gratitude to the support of Mrs Yujing Xu over years.
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttps://pubs.rsc.org/en/content/articlehtml/2019/cp/c8cp06960c
dc.titleTransition-metal dichalcogenides/Mg(OH)2 van der Waals heterostructures as promising water-splitting photocatalysts: a first-principles study
dc.typeArticle
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalPhysical Chemistry Chemical Physics
dc.contributor.institutionSchool of Materials Science and Engineering, Southeast University, Nanjing, Jiangsu 211189, China.
dc.contributor.institutionCollege of Science, Jinling Institute of Technology, Nanjing, Jiangsu 211169, China.
dc.contributor.institutionSchool of Mechanical Engineering, Southeast University, Nanjing, Jiangsu 211189, China.
dc.contributor.institutionDepartment of Mechanical Engineering, City University of Hong Kong, 83 Tat Chee Avenue, Hong Kong 999077, China.
kaust.personSun, Minglei


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