First-principles investigations of metal–semiconductor MoSH@MoS2 van der Waals heterostructures

Two-dimensional (2D) metal–semiconductor heterostructures play a critical role in the development of modern electronics technology, offering a platform for tailored electronic behavior and enhanced device performance. Herein, we construct a novel 2D metal–semiconductor MoSH@MoS₂ heterostructure and investigate its structures, electronic properties and contact characteristics using first-principles investigations. We find that the MoSH@MoS₂ heterostructure exhibits a p-type Schottky contact, where the specific Schottky barrier height varies depending on the stacking configurations employed. Furthermore, the MoSH@MoS₂ heterostructures possess low tunneling probabilities, indicating a relatively low electron transparency across all the patterns of the MoSH@MoS₂ heterostructures. Interestingly, by modulating the electric field, it is possible to modify the Schottky barriers and achieve a transformation from a p-type Schottky contact into an n-type Schottky contact. Our findings pave the way for the development of advanced electronics technology based on metal–semiconductor MoSH@MoS₂ heterostructures with enhanced tunability and versatility.