The 6^th International Conference on Graphene and Novel Nanomaterials
(GNN 2024)

Abstract: The two-dimensional (2D) semiconducting family of XSi2N4 (X = Mo and W), an emergent class of air-stable monolayers, has recently gained attention due to its distinctive structural, mechanical, transport, and optical properties. However, the electrical contact between XSi2N4 and metals remains a mystery. In this study, we inspect the electronic and transport properties, specifically the Schottky barrier height (SBH) and tunneling probability, of XSi2N4-based van der Waals contacts by means of first-principles calculations. Our findings reveal that the electrical contacts of XSi2N4 with metals can serve as the foundation for nano electronic devices with ultralow SBHs. We further analyzed the tunneling probability of different metal contacts with XSi2N4. We found that the H-phase XSi2N4/metal contact shows superior tunneling probability compared to that of H́-based metal contacts. Our results suggest that heterostructures at interfaces can potentially enable efficient tunneling barrier modulation in metal contacts, particularly in the case of MoSi2N4/Borophene compared to MoSi2N4/graphene and WSi2N4/graphene in transport-efficient electronic devices. Among the studied heterostructures, tunneling efficiency is highest at the H and H́-MoSi2N4/Borophene interfaces, with barrier heights of 2.1 and 1.52 eV, respectively, and barrier widths of 1.04 and 0.8 Å. Furthermore, the tunneling probability for these interfaces was identified to be 21.3 and 36.4%, indicating a good efficiency of carrier injection. Thus, our study highlights the potential of MoSi2N4/Borophene contact in designing power-efficient Ohmic devices.

Biography: Dr. Abdul Jalil, a distinguished scholar with a PhD from the University of Science and Technology of China (USTC), has dedicated his career to pioneering advancements in materials science. His research focuses on the computational simulation and design of spintronics materials, (photo) catalytic materials for energy applications, and other low-dimensional functional materials. With 58 publications in prestigious journals, JACS, Carbon, JCE, i.e, . Alongside his research, he brings over 13 years of teaching experience at the graduate level, nurturing future generations of scientists and engineers.