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<p>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<sub>2</sub> interfaces driven by interfacial polarization enables tunable band shift of MoS<sub>2</sub> channel, which allows for obtaining p-type Ohmic contact. The strong van der Waals interactions between MBenes and MoS<sub>2</sub> 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<sub>2</sub>BO<sub>2</sub>-MoS<sub>2</sub> and Nb<sub>2</sub>B(OH)<sub>2</sub>-MoS<sub>2</sub> junctions can be competed with previous records using semimetals Sb and Bi as the contacts of MoS<sub>2</sub> devices.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年5月19日

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  • Meng Li,
  • Dan Cao,
  • Dabao Xie,
  • Meiying Gong,
  • Congmin Zhang,
  • Tao You,
  • Jing Zhou,
  • Xiaoshuang Chen,
  • Haibo Shu

摘要

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-MoS2 interfaces driven by interfacial polarization enables tunable band shift of MoS2 channel, which allows for obtaining p-type Ohmic contact. The strong van der Waals interactions between MBenes and MoS2 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 Nb2BO2-MoS2 and Nb2B(OH)2-MoS2 junctions can be competed with previous records using semimetals Sb and Bi as the contacts of MoS2 devices.