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Hybrid density functional studies of cadmium vacancy in CdTe

Chinese Physics B 2014年第7期23卷 634-639页

作者：徐闰徐海涛汤敏燕王林军 School of Materials Science and Engineering Shanghai University State Key Laboratory of Surface Physics and Department of Physics Fudan University

The intrinsic defect of cadmium vacancy （Vcd） in cadmium telluride （CdTe） has been studied by first-principles cal- culations using potentials with both the screened hybrid functional of Heyd, Scuseria, and Ernzerhof （HSE） approximation and the generalized gradient approximation of the Perdew-Burke-Ernzerhof form （PBE-GGA）. Both results show that the Ta structure of the Vctl defect for different charges is the most stable structure as compared with the distorted C3v structure with one hole localized at one of the four nearest Te atoms. This indicates that the John-Teller distortion （C3v） structure may be unstable in bulk CdTe crystal. The reason likely lies in the delocalized resonance nature of the t2 state of the Vcd defect. Moreover, the formation energy obtained by the HSE method is about 0.6-0.8 eV larger than that obtained by the PBE method. The transition levels calculated by the PBE method and the HSE method are similar and well consistent with the experimental results.

关键词： defect levels semiconductor compound density functional theory

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Construction of PdS@MIL-125-NH_(2)@ZnS type-Ⅱ heterostructure with efficient charge separation for boosted photocatalytic hydrogen evolution

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Journal of Materials Science & Technology 2023年第14期145卷 116-124页

作者： Zige Tai Guotai Sun Ting Wang Zhihui Li Jinge Tai Research&Development Institute of Northwestern Polytechnical University in Shenzhen Shenzhen 518063China State Key Laboratory for Mechanical Behavior of Materials Xi’an Jiaotong UniversityXi’an 710049China The Second Affiliated Hospital of Air Force Military Medical University Xi’an 710038China

A new photocatalyst,PdS@NH_(2)-MIL-125(Ti)@ZnS(PdS/M125/ZnS)heterojunction is fabricated for photo-catalytic H_(2)generation for the first time,where PdS nanoparticles are anchored in the pore of M125 by utilizing its confinement effect,and the ZnS is closely wrapped on the surfaces of the *** optimal photocatalyst exhibits a significantly enhanced H_(2)generation rate of 1164.2μmol/g/h,while the pure M125 only displays a H_(2)generation rate of 16.7μmol/g/*** resultant improvement can be ascribed to the following comprehensive *** hierarchical structure built by PdS,M125,and ZnS can form lots of intimate interfaces,offer abundant sites for reaction,and smooth channels for charge carri-ers due to the porous characteristics of ***,M125 and ZnS with inner defect levels form an analogous type-II heterojunction assisted by PdS co-catalyst,which greatly promotes charge *** work may supply a new avenue to design MOFs photocatalysts for energy conversion.

关键词： Hydrogen evolution Water splitting Metal-organic framework defect levels Type-II heterostructure

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