Computational discovery of metallic MBenes for two-dimensional semiconductor contacts approaching the quantum limit

作者：Meng Li, Dan Cao, Dabao Xie, Meiying Gong, Congmin Zhang, Tao You, Jing Zhou, Xiaoshuang Chen, Haibo Shu · 发表于：npj Computational Materials · 年份：2025 · DOI：10.1038/s41524-025-01640-3 · 被引用次数：17 · 研究领域：MXene and MAX Phase Materials、2D Materials and Applications、Graphene research and applications

The realization of ultralow-resistance contacts in two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) is pivotal for advancing transistor scaling toward the end of technology roadmap. In this work, by means of high-throughput first-principles calculations, we identify that highly stable two-dimensional metallic MBenes with large abundance of density of states are potential for achieving low-resistance MBene-TMD contacts at the quantum limit. We reveal that local built-in electric field at MBene-MoS 2 interfaces driven by interfacial polarization enables tunable band shift of MoS 2 channel, which allows for obtaining p-type Ohmic contact. The strong van der Waals interactions between MBenes and MoS 2 induces a delicate balance between the Fermi-level pinning and carrier tunneling efficiency, resulting in ultralow contact resistance down to 41.6 Ω μm. The contact performance of screened Nb 2 BO 2 -MoS 2 and Nb 2 B(OH) 2 -MoS 2 junctions can be competed with previous records using semimetals Sb and Bi as the contacts of MoS 2 devices.