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.

Automated summary

In this study, a novel 2D metal-semiconductor MoSH@MoS2 heterostructure was constructed and its structures, electronic properties, and contact characteristics were investigated using first-principles investigations. The heterostructure showed a p-type Schottky contact, with the specific Schottky barrier height varying depending on the stacking configurations used. By modulating the electric field, the Schottky barriers could be modified and transformed from p-type to n-type. These findings provide important insights for the development of advanced electronics technology based on metal-semiconductor MoSH@MoS2 heterostructures with enhanced tunability and versatility.