Herein, the structural, electronic, and optical properties of ZnSe/AlAs/GaAs multilayer heterostructure are systematically studied based on density functional theory (DFT). The results show that the stacking orders and configurations as well as the interlayer distance can affect the stability of the system. The A configuration is the most stable structure with direct bandgap of 0.548 eV. The electrons in each layer are mainly concentrated near the atoms, due to hybridization of partial atomic orbits; the heterostructure has a strong binding force. Compared with the monolayers, the multilayer heterostructure has better optical properties in the ultraviolet and visible regions, and has stronger absorption ability for infrared light. In addition, compared with the bilayer heterostructures of ZnSe/AlAs, ZnSe/GaAs, and AlAs/GaAs, the multilayer heterostructure has better electrical properties. The ZnSe/AlAs/GaAs multilayer heterostructure has stable structure and excellent photoelectric properties, which has great potential in applications such as photoelectric devices, photocatalysis, and infrared light conversion and detection.

中文翻译：

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新型多层异质结构 ZnSe/AlAs/GaAs 的结构、电子和光学特性：第一性原理研究

在此，基于密度泛函理论 (DFT) 系统地研究了 ZnSe/AlAs/GaAs 多层异质结构的结构、电子和光学特性。结果表明，堆叠顺序和配置以及层间距离会影响系统的稳定性。A 配置是最稳定的结构，直接带隙为 0.548 eV。由于部分原子轨道的杂化，每一层中的电子主要集中在原子附近；异质结构具有很强的结合力。与单层相比，多层异质结构在紫外和可见光区具有更好的光学性能，对红外光有更强的吸收能力。此外，与 ZnSe/AlAs、ZnSe/GaAs 和 AlAs/GaAs 的双层异质结构相比，多层异质结构具有更好的电性能。ZnSe/AlAs/GaAs多层异质结构具有稳定的结构和优异的光电性能，在光电器件、光催化、红外光转换与检测等方面具有巨大的应用潜力。