Electric field-driven the electronic properties and contact behavior of the metal/semiconductor NbS₂/Sc₂CF₂ heterostructure

In this work, we theoretically designed a metal/semiconductor heterostructure composed of two-dimensional (2D) NbS₂ metal and 2D Sc₂CF₂ semiconductor and investigated its properties using first-principles calculations. Our results reveal that this heterostructure is energetically stable and forms a p-type Schottky contact with a small barrier of approximately 0.35 eV. Additionally, it exhibits excellent interfacial characteristics, including a weak Fermi level pinning and low contact resistance, making it a promising candidate for next-generation electronic and optoelectronic devices. Notably, our findings demonstrate that the electronic properties and contact characteristics of the NbS₂/Sc₂CF₂ heterostructure can be effectively tuned by an external electric field. The electric field can induce a transition from a p-type to an n-type contact and from a Schottky to an Ohmic contact, highlighting its potential for tunable nanoelectronic applications.