The h2D-C2N/C3B 2D HTSs: a Direct Z-scheme Photocatalyst for Overall Water Splitting


报告题目:The h2D-C2N/C3B 2D HTSs: a Direct Z-scheme Photocatalyst for Overall Water Splitting






刘彤,凝聚态物理博士,毕业于四川大学,研究方向主要包括表面等离激元、光催化等。目前以第一编辑身份发表SCI收录论文5篇。参与课题包括国家重点研发项目(Grant2017YFA0303600),国家自然科学基金(GrantNo.11474207、GrantNo. 11774248)等;获得的主要荣誉包括“国家奖学金”“四川省普通高校省优毕业研究生”“一等学业奖学金”“2020届优秀毕业研究生”“2018-2019年度优秀博士研究生”。


Photocatalytic water splitting mechanisms boosted by two-dimensional heterostructures (HTS) have become a vibrant field of research on clean energy. Here we propose a direct Z-scheme photocatalyst based on h2D-C2N/C3B HTSs composites. The band structures, electronic, partial charge density and optical properties of h2D-C2N/C3B HTSs have been investigated by density functional theory (DFT). The band edge positions can be effectively adjusted by strain. During the process of photocatalytic water splitting, the charge microscopic transfer path of electrons is determined. The conduction band (CB) of h2D-C2N and the valence band (VB) of C3B maintain their respective oxidation and reduction capabilities. The composite electrons and holes are provided by the CB of C3B and the VB of h2D-C2N, respectively. Based on this, h2D-C2N/C3B HTSs are determined as Z-scheme photocatalysis. Meanwhile, A-B and A-C HTSs under specific strain, which have close to the ideal potential requirements for OER and HER, are predicted. Our findings suggest that h2D-C2N/C3B HTSs are promising candidates for application in future nanoelectronics and optoelectronics devices and also provide valuable information for future experimental research. 



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