biostudies-literatureWang YXin QuHuilian Liu3554https://www.ebi.ac.uk/biostudies/studies/S-EPMC11313900biostudies-literatureUnknown29(15)Constructing heterostructures from already synthesized two-dimensional materials is of significant importance. We performed a first-principles study to investigate the electronic properties and interfacial characteristics of Janus MoSH/WSi₂N₄ van der Waals heterostructure (vdWH) contacts. We demonstrate that the p-type Schottky formed by MoSH/WSi₂N₄ and MoHS/WSi₂N₄ has extremely low Schottky barrier heights (SBHs). Due to its excellent charge injection efficiency, Janus MoSH may be regarded as an effective metal contact for WSi₂N₄ semiconductors. Furthermore, the interfacial characteristics and electronic structure of Janus MoSH/WSi₂N₄ vdWHs can not only reduce/eliminate SBH, but aMolecules (Basel, Switzerland)Janus MoSH/WSi₂N₄ van der Waals Heterostructure: Two-Dimensional Metal/Semiconductor Contact.PMC11313900No. 2023C44-4Grant No. 12204194Liu HLiu YHe SZhang HZhao WZhu XQu XWang YfalseJanus MoSH/WSi₂N₄ van der Waals Heterostructure: Two-Dimensional Metal/Semiconductor Contact.Constructing heterostructures from already synthesized two-dimensional materials is of significant importance. We performed a first-principles study to investigate the electronic properties and interfacial characteristics of Janus MoSH/WSi₂N₄ van der Waals heterostructure (vdWH) contacts. We demonstrate that the p-type Schottky formed by MoSH/WSi₂N₄ and MoHS/WSi₂N₄ has extremely low Schottky barrier heights (SBHs). Due to its excellent charge injection efficiency, Janus MoSH may be regarded as an effective metal contact for WSi₂N₄ semiconductors. Furthermore, the interfacial characteristics and electronic structure of Janus MoSH/WSi₂N₄ vdWHs can not only reduce/eliminate SBH, but a2024-01-01T00:00:00Z2024 Jul2025-04-22T14:49:28.457Z2025-04-06T01:07:18.142ZS-EPMC113139003912495810.3390/molecules29153554