文献类型：期刊文献

英文题名：A black Phosphorus/BiVO4(010) heterostructure for promising photocatalytic performance: First-principles study

作者：Zhang, Rui[1,2];Hao, Guoqiang[1];Li, Hongbo[1];Ye, Xiaojun[1];Gao, Shangpeng[3];Yuan, Xiao[1];Liu, Cui[1]

机构：[1]East China Univ Sci & Technol, Shanghai 200237, Peoples R China;[2]Chinese Acad Sci, Shanghai Inst Ceram, Shanghai 200050, Peoples R China;[3]Fudan Univ, Dept Mat Sci, Shanghai 200433, Peoples R China

年份：2020

卷号：143

外文期刊名：JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

收录：;EI(收录号：20201508386812);WOS:【SCI-EXPANDED(收录号:WOS:000534408600010)】；

基金：This work was supported by East China University of Science and Technology (200237), and Institute of electrical engineering, Chinese Academy of Scienece (100190). This work was financed by Grant-in-aid for scientific research from the Ministry of Science and Technology of China (2018YFB1500903).

语种：英文

外文关键词：Black phosphorus; Heterostructure; First-principles; Photocatalysts

摘要：Black phosphorus-based two-dimensional heterostructure photocatalysts have attracted much attention due to their prominent photocatalytic performance. However, theoretical analysis on the mechanism of photocatalytic activity is still lacking. Firstly, we comprehensively analyzed the structural and electronic properties of BP/BiVO4 (010) heterostructure. It is found that the BP/BiVO4 (010) composite was a stable interface and formed a type-II heterostructure. The density of states, Bader charge, and charge density difference were elucidated and the results show that the BiVO4 (010) slab can act as a protect and supporting layer to protect monolayer BP from oxidation and deformation while still maintaining its electronic properties. In addition, the BP/BiVO4 (010) is forming a built-in electric field from BP to BiVO4, which facilitate the separation of e-/h + pair at the BP/BiVO4 interface and enable the water with a high redox potential. These results provide monolayer BP-based composite photocatalysts and insightful understanding of the physical mechanism of this new synthesized system.