First-principles design of Goldene as efficient two-dimensional metal contact for Janus MoSSe-based heterostructures

Abstract

Two-dimensional (2D) metal-semiconductor heterostructures play a critical role in determining contact resistance, charge injection efficiency, and overall performance of next-generation nanoelectronic devices. In this work, we computationally design a novel metal-semiconductor Goldene/Janus MoSSe heterostructure and systematically investigate its structural stability, electronic properties, interfacial charge transfer, and contact characteristics by using first-principles calculations. Our results demonstrate that the Goldene/Janus MoSSe heterostructure is energetically favourable and thermodynamically stable, with equilibrium configurations dominated by weak van der Waals interactions that preserve the intrinsic electronic properties of the constituent monolayers and facilitate experimental fabrication. Charge density difference and electrostatic potential analyses reveal pronounced interfacial charge redistribution, with electrons transferred from the Goldene layer to the MoSSe layer in both stacking configurations. As a result, a p-type Schottky contact is formed, with Schottky barrier heights of 0.57 and 0.67 eV for the Goldene/SMoSe and Goldene/SeMoS configurations, respectively. These findings highlight Goldene as a promising 2D metal electrode and provide fundamental insights for optimising contact engineering in Janus MoSSe-based nanoelectronic devices.