Nourozi Bromand, Khoeini Farhad, Boochani Arash
Department of Physics, University of Zanjan, P.O. Box 45195-313, Zanjan, Iran.
Department of Physics, Ker.C., Islamic Azad University, Kermanshah, Iran.
Sci Rep. 2025 Jul 1;15(1):22302. doi: 10.1038/s41598-025-07602-5.
Multilayer van der Waals (vdW) heterostructures, composed of different atomically thin films, exhibit a wide range of fascinating phenomena with diverse applications. Here, we propose the existence of bilayer (MoSiN/BP) and trilayer (BP/MoSiN/BP and MoSiN/BP/ MoSiN) vdW heterostructures of MoSiN and BP. We investigate structural, electronic, and optical properties of the structures using first-principles calculations based on density functional theory (DFT). Our results shows that the BP/MoSiN/BP heterostructure is the most stable. All investigated heterostructures exhibit semiconducting behavior with a direct band gap at the K-point. Optical analysis reveals that they have the lowest energy loss function (ELF) in the IR and visible light regions, along with high reflectance in non-transparent regions. In addition, the heterostructures exhibit high optical absorption compared to their components, even in the visible light spectrum. These heterostructures have great potential for applications in nanoelectronics, optoelectronics, and photocatalysis, including solar energy conversion, sensing, and hydrogen evolution.
由不同原子级薄膜组成的多层范德华（vdW）异质结构展现出一系列迷人的现象，并具有多种应用。在此，我们提出存在MoSiN和BP的双层（MoSiN/BP）以及三层（BP/MoSiN/BP和MoSiN/BP/MoSiN）vdW异质结构。我们基于密度泛函理论（DFT），使用第一性原理计算来研究这些结构的结构、电子和光学性质。我们的结果表明，BP/MoSiN/BP异质结构最稳定。所有研究的异质结构都表现出半导体行为，在K点具有直接带隙。光学分析表明，它们在红外和可见光区域具有最低的能量损失函数（ELF），在非透明区域具有高反射率。此外，即使在可见光谱中，这些异质结构与其组分相比也表现出高光学吸收率。这些异质结构在纳米电子学、光电子学和光催化领域具有巨大的应用潜力，包括太阳能转换、传感和析氢。
