Interfacial doping engineering on electronic states and electrical properties of MoS/Au contact.

We conducted a thorough investigation using first - principle calculations, focusing on nonmetallic dopants, including Be, B, C, N, O, and F doped MoS/Au contacts. Our analysis revolved around critical parameters, including adhesion strength, charge transfer across the interface, tunnel barrier, and Schottky barrier height (SBH). our study demonstrated that substitutionally doped interfaces can improve contact properties while maintaining an enhanced adhesion strength. Specifically, The tunneling probability T is high to 37.81% and the negative n-type SBH is formed for F doped MoS/Au contact. This finding marks a departure from existing methods and offers a promising avenue for inducing Ohmic contact and addressing contact resistance challenges in TMDs.