Abstract Two-dimensional (2D) van der Waals (vdW) heterostructures based on intrinsic magnetic monolayers with unique properties have attracted much attention due to the potential applications in nanoelectronics and spintronics. However, 2D Janus monolayer based vdW heterostructures have not been investigated in details. Here, the electronic structure and magnetic properties of 2D h-BN/2H-VSeX (X = S, Te) vdW heterostructures are studied by first-principles calculations. The h-BN/2H-VSeX heterostructures are direct band-gap semiconductors with in-plane magnetic anisotropy (IMA). By considering the spin-orbit coupling, the valley splitting appears, where the intrinsic valley splitting has the potential applications in valleytronics. The most stable atomic arrangement of the h-BN/2H-VSeX (X = S, Te) heterostructures depends on stacking patterns, where the band gap and IMA can be tailored by combination modes. The magnetic anisotropy energy mainly comes from the hybridization between V d and Se/Te p orbitals. Additionally, the Dzyaloshinskii-Moriya interaction has the opposite sign in Janus 2H-VSSe and 2H-VSeTe heterostructures, which mainly comes from Se and Te atoms. The theoretical results show that the h-BN/Janus 2H-VSeX heterostructures have the potential applications in novel spintronic devices.

中文翻译：

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二维 h-BN/Janus 2H-VSeX (X = S, Te) van der Waals 异质结构的电子结构和磁性

摘要 基于具有独特性质的本征磁性单层的二维 (2D) 范德华 (vdW) 异质结构由于在纳米电子学和自旋电子学中的潜在应用而备受关注。然而，尚未详细研究基于二维 Janus 单层的 vdW 异质结构。在这里，通过第一性原理计算研究了 2D h-BN/2H-VSeX (X = S, Te) vdW 异质结构的电子结构和磁性。h-BN/2H-VSeX 异质结构是具有面内磁各向异性 (IMA) 的直接带隙半导体。通过考虑自旋轨道耦合，出现谷分裂，其中本征谷分裂在谷电子学中具有潜在的应用。h-BN/2H-VSeX (X = S, Te) 异质结构最稳定的原子排列取决于堆叠模式，其中带隙和 IMA 可以通过组合模式进行定制。磁各向异性能量主要来自V d 和Se/Te p 轨道之间的杂化。此外，Dzyaloshinskii-Moriya 相互作用在 Janus 2H-VSSe 和 2H-VSeTe 异质结构中具有相反的符号，主要来自 Se 和 Te 原子。理论结果表明，h-BN/Janus 2H-VSeX 异质结构在新型自旋电子器件中具有潜在的应用价值。