Addressing contact resistance challenges at the interface
between
metals and transition-metal dichalcogenides (TMDs) remains a complex
task due to the persistent Fermi level pinning (FLP) effect near the
conduction band minima. Various methods have been explored to mitigate
FLP by reducing the chemical interaction between metals and semiconductors.
However, these approaches often lead to undesirable consequences,
such as reduced adhesion and increased tunneling resistance, ultimately
resulting in poor interface quality. A promising solution to overcome
these limitations lies in the use of substitutionally doped semiconductor/metal
interfaces. We conducted a thorough investigation using first-principles
calculations, focusing on S-substituted WS2-metal interfaces
involving commonly used metals such as Ag, Au, Cu, Pd, Pt, Sc, and
Ti. Additionally, we explored the incorporation of nonmetallic dopants,
including C, Cl, N, F, O, and P, into the WS2 surface.
Our analysis revolved around several critical parameters, including
adhesion strength, Schottky barrier height (SBH), tunnel barrier,
charge transfer across the interface, and interface dipole formation.
Our study demonstrated that substitutionally doped interfaces can
undergo Fermi level depinning while maintaining an enhanced adhesion
strength and lower tunneling barrier at the interface. This finding
marks a departure from existing methods and offers a promising avenue
for inducing p-type contact polarity and addressing contact resistance
challenges in TMDs.