Electronic Properties and Interfacial Engineering of metal-semiconductor 1T-, 2H -Ta2B MBene/Janus MoSSe Heterostructures

Abstract

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 the 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 electronics 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 next-generation electronic devices.