Computational Insights into Schottky Barrier Heights: Graphene and Borophene Interfaces with H- and H́-XSi2N4 (X = Mo, W) Monolayers

Abdul Jalil, Tingkai Zhao, Ammara Firdous, Arooba Kanwal, Syed Raza Ali Raza, Aftab Rafiq

科研成果: 期刊稿件文章同行评审

3 引用 (Scopus)

摘要

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 nanoelectronic 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.

源语言英语
页(从-至)8463-8473
页数11
期刊Langmuir
40
16
DOI
出版状态已出版 - 23 4月 2024

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