Abstract Van der Waals heterostructures with unique electronic and optical properties provide many opportunities for two-dimensional materials in the field of optoelectronic devices. In this work, we have constructed XSeTe/arsenene (X = W, Mo) heterostructures based on density functional theory (DFT), and investigated their structural, electronic as well as optical properties via first-principles calculations. The results indicate that the electronic band structures of the Janus XSeTe and arsenene layers are well preserved in these heterostructures through weak van der Waals forces. It is found that the band distribution of the heterostructure can be effectively tuned under biaxial strains or applied electric fields, which induced the conversion from band alignment of type I to type II, and transition of the band gap type from semiconductor to metal for the XSeTe/arsenene (X = W, Mo) heterostructures. In addition, the spin-orbit coupling (SOC) effect on the energy band of XSeTe/arsenene heterostructure is also considered here. Moreover, the absorption coefficients of XSeTe/arsenene heterostructures are improved in the visible and ultraviolet wavelength regions. Therefore, these research results demonstrate that XSeTe/arsenene (X = W, Mo) heterostructures can provide important guidance for exploring the physical properties of low-dimensional optoelectronic and electronic devices.

中文翻译：

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Janus XSeTe (X = Mo, W) 和砷烯单层的范德华异质结构：第一性原理研究

摘要 范德华异质结构具有独特的电子和光学性质，为光电器件领域的二维材料提供了许多机会。在这项工作中，我们基于密度泛函理论 (DFT) 构建了 XSeTe/砷烯 (X = W, Mo) 异质结构，并通过第一性原理计算研究了它们的结构、电子和光学性质。结果表明，通过弱范德华力，Janus XSeTe 和砷烯层的电子能带结构在这些异质结构中得到很好的保留。发现异质结构的能带分布可以在双轴应变或外加电场下有效调整，从而诱导从 I 型能带排列到 II 型能带排列的转换，XSeTe/砷烯（X = W，Mo）异质结构的带隙类型从半导体到金属的转变。此外，这里还考虑了自旋轨道耦合（SOC）对 XSeTe/砷烯异质结构能带的影响。此外，XSeTe/砷烯异质结构在可见光和紫外波长区域的吸收系数得到改善。因此，这些研究结果表明，XSeTe/砷烯（X = W，Mo）异质结构可以为探索低维光电和电子器件的物理性质提供重要指导。XSeTe/砷烯异质结构在可见光和紫外波长区域的吸收系数得到改善。因此，这些研究结果表明，XSeTe/砷烯（X = W，Mo）异质结构可以为探索低维光电和电子器件的物理性质提供重要指导。XSeTe/砷烯异质结构在可见光和紫外波长区域的吸收系数得到改善。因此，这些研究结果表明，XSeTe/砷烯（X = W，Mo）异质结构可以为探索低维光电和电子器件的物理性质提供重要指导。