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Dicarbon nitride and Janus transition metal chalcogenides van der Waals heterojunctions for photocatalytic water splitting
Yan,Su1; Chen,Weiguang2; Xiong,Wen3; Yang,Liang4; Luo,Ronghui1; Wang,Fei1
2022-11-08
摘要Abstract Two-dimensional graphene-like dicarbon nitride (C2N) is a newly synthesized metal-free material, which has attracted significant research interest owing to the direct band gap, high carrier mobility, thermal stability, and great tunable properties. However, their application in photocatalytic water splitting has not been well explored. In this work, the properties of photocatalytic water decomposition in heterojunctions composed of C2N and transition metal dichalcogenides (TMDs) with Janus structure MoXY (X, Y = S, Se, Te) are systematically studied by the first-principles calculations based on density functional theory. The results show that except for MoTeS/C2N, the other five heterojunctions have type-II band alignment, which causes electrons and holes to gather in the C2N and MoXY layer separately. Because the coupled built-in electric field at the intra-layer and inter-layer of asymmetric TMDs with Janus structure forms van der Waals heterojunction, the external electric field is an effective means of modulating the electronic properties of the heterojunction. Under the imposition of an external electric field, the MoSeS/C2N, MoTeSe/C2N, and MoTeS/C2N heterojunctions meet the band edge requirements for the photocatalytic decomposition of water. Detailed analysis demonstrates that the MoSeS/C2N heterojunction could effectively improve the optical absorption properties of monolayer C2N, making it a potential photocatalytic water decomposition material.
关键词carbon nitride Janus transition metal dichalcogenides photocatalytic water splitting electric field
DOI10.1088/1361-648X/ac9e85
发表期刊Journal of Physics: Condensed Matter
ISSN0953-8984
卷号35期号:1
通讯作者Luo,Ronghui() ; Wang,Fei()
WOS记录号IOP:cm_35_1_014003
语种英语