MoS2/WS2超晶格电子性质的研究
Study on Electronic Properties of MoS2/WS2 Superlattice
DOI: 10.12677/MS.2023.138079, PDF,   
作者: 王金华*, 聂亚婷：天津职业技术师范大学理学院，天津
关键词: 超晶格；应力；第一性原理；能带结构；Superlattice； Strain； First-Principles； Band Structure
摘要: 通过基于密度泛函理论的第一性原理方法，研究了MoS2/WS2超晶格纳米带电子结构及双轴拉伸应力、压缩应力对其电子性质的影响。研究结果显示：MoS2/WS2是直接带隙半导体，扶手型MoS2/WS2纳米带也为直接带隙半导体。对MoS2/WS2超晶格纳米带施加双轴拉伸应力后其带隙随着应力的增加而增加，施加压缩应力后带隙宽度随应力的增加而减小。通过对能带结构和分波态密度分析得到，费米能级附近的能态主要由Mo、W原子的d轨道和S原子的p轨道贡献。
Abstract: The electronic structure of MoS2/WS2 Superlattice nanoribbons and the effects of biaxial tensile stress and compressive stress on their electronic properties were studied by the first principle method based on Density functional theory. The calculated results indicate that the MoS2/WS2 superlattice is a direct bandgap semiconductor material, and armchair MoS2/WS2 nanoribbon is also direct band gap semiconductor material. The band gap of MoS2/WS2 superlattice nanoribbons increases with the increase of biaxial tensile stress, while the band gap width decreases with the increase of compressive stress. Through the analysis of band structure and partial density of states, it is found that the energy states near Fermi level are mainly contributed by the d orbitals Mo and W atoms and the p orbitals of S atoms.
文章引用：王金华, 聂亚婷. MoS2/WS2超晶格电子性质的研究[J]. 材料科学, 2023, 13(8): 726-734. https://doi.org/10.12677/MS.2023.138079

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