Electronic properties and interfacial engineering of metal–semiconductor 1T-, 2H-Ta₂B MBene/Janus MoSSe heterostructures

Metal-semiconductor heterostructures are pivotal in modern electronics, offering a crucial interface that governs carrier transport and significantly impacts device performance and functionality. In this study, we systematically investigate the structural, electronic, mechanical, and contact properties of 1T- and 2H-type Ta₂B/MoSSe heterostructures using first-principles calculations. Our results confirm that both heterostructures are energetically, dynamically, and mechanically stable, with the Ta₂B and MoSSe layers held together by van der Waals (vdW) forces, ensuring stability and potential exfoliation in future experiments. The Ta₂B/MoSSe heterostructures exhibit exceptional mechanical robustness, making them highly suitable for integration into solid-state devices. Furthermore, all stacking configurations of the 1T(2H)-Ta₂B/MoSSe heterostructures form n-type Schottky contacts, which can be effectively tuned by altering the stacking arrangements. Our findings indicate that, regardless of whether the metallic Ta₂B layer is stacked on the S or Se side of the MoSSe monolayer, electron conduction dominates charge transport in the heterostructures. This inherent n-type contact formation is advantageous for applications requiring efficient electron transport, such as high-speed electronic and optoelectronic devices. Notably, the Ta₂B/MoSSe heterostructures demonstrate low contact resistance, making them promising candidates for next-generation electronic devices. These findings provide critical insights into the fundamental properties of Ta₂B/MoSSe heterostructures, underscoring their potential for application in next-generation electronic devices.