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<p>We conducted a thorough investigation using first − principle calculations, focusing on nonmetallic dopants, including Be, B, C, N, O, and F doped MoS<sub>2</sub>/Au contacts. Our analysis revolved around critical parameters, including adhesion strength, charge transfer across the interface, tunnel barrier, and Schottky barrier height (SBH). our study demonstrated that substitutionally doped interfaces can improve contact properties while maintaining an enhanced adhesion strength. Specifically, The tunneling probability <i>T</i><sub>B</sub> is high to 37.81% and the negative n-type SBH is formed for F doped MoS<sub>2</sub>/Au contact. This finding marks a departure from existing methods and offers a promising avenue for inducing Ohmic contact and addressing contact resistance challenges in TMDs.</p>

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Interfacial doping engineering on electronic states and electrical properties of MoS2/Au contact

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年7月28日

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  • Yan Ji,
  • Zhongxun Deng

摘要

We conducted a thorough investigation using first − principle calculations, focusing on nonmetallic dopants, including Be, B, C, N, O, and F doped MoS2/Au contacts. Our analysis revolved around critical parameters, including adhesion strength, charge transfer across the interface, tunnel barrier, and Schottky barrier height (SBH). our study demonstrated that substitutionally doped interfaces can improve contact properties while maintaining an enhanced adhesion strength. Specifically, The tunneling probability TB is high to 37.81% and the negative n-type SBH is formed for F doped MoS2/Au contact. This finding marks a departure from existing methods and offers a promising avenue for inducing Ohmic contact and addressing contact resistance challenges in TMDs.