Strain-driven interfacial engineering in metal–MoS2 contacts

We investigate strain engineering in single-layer MoS2–Au heterostructures under biaxial and uniaxial tension applied along the zigzag and armchair directions. By systematically varying the strain conditions, we study how different strain configurations influence the electronic and interfacial properties of this two-dimensional (2D) material-based system. Under tensile strain, the Schottky barrier height (SBH) at the Au/MoS2 interface decreases and the interfacial binding energy increases, leading to a reduced van der Waals gap and enhanced electron tunneling probability. In contrast, compressive strain has the opposite effect, i.e., compressive strain increases the SBH and weakens the interface interaction. The SBH reduction under tensile strain gives rise to enhanced electron transfer from Au to MoS2, resulting in charge redistribution that effectively dopes MoS2 with electrons and shifts its Fermi level closer to the conduction band minimum. The tunability of SBH and tunneling barriers via strain highlights a viable strategy for optimizing metal–2D semiconductor contacts in nanoelectronics applications.