MoS2/MX2/MoS2三层异质结构电子性质的第一性原理研究
Electronic Properties of MoS2/MX2/MoS2 Trilayer Heterostructures: A First Principle Study
摘要：
本文采用第一性原理模拟研究了MoS_2/MX_2/MoS_2（M=Mo或W; X=S或Se）三层异质结的电子性质。研究了叠层结构、双轴压应变和双轴拉应变对三层异质结电子性质的影响。在我们的研究中发现，在弛豫条件下，所有的三层异质结构在不同的堆叠配置显示半导体性质。然而，带隙的性质取决于顶部和底部MoS 2层之间插入的TMDC单层及其堆叠配置。与双层异质结构一样，三层结构在拉伸应变下也表现出半导体到金属的转变。随着拉伸应变的增加，导带最低点移动到K点的布里渊区和降低的电子有效质量在导带最低观察。对投影态密度的研究表明，导带最低态主要由MoS 2层贡献，价带最高态主要由中间的TMDC单层贡献。
英文摘要：
In this work, we have presented a first principle simulation study on the electronic properties of MoS2/MX2/MoS2 (M=Mo or W; X=S or Se) trilayer heterostrcuture. We have investigated the effect of stacking configuration, bi-axial compressive and tensile strain on the electronic properties of the trilayer heterostructures. In our study, it is found that, under relaxed condition all the trilayer heterostructures at different stacking configurations show semiconducting nature. The nature of the bandgap however depends on the inserted TMDC monolayer between the top and bottom MoS2 layers and their stacking configurations. Like bilayer heterostructures, trilayer structures also show semiconducting to metal transition under the application of tensile strain. With increased tensile strain the conduction band minima shifts to K point in the brillouin zone and lowering of electron effective mass at conduction band minima is observed. The study on the projected density of states reveal that, the conduction band minima is mostly contributed by the MoS2 layers and states at the valance band maxima are contributed by the middle TMDC monolayer.
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