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Density-Functional Tight-Binding Simulations of Curvature-Controlled Layer Decoupling and Band-Gap Tuning in Bilayer MoS2

机译:双层MoS2中曲率控制的层解耦和带隙调谐的密度泛函紧密绑定模拟

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摘要

Monolayer transition-metal dichalcogenides (TMDCs) display valley-selective circular dichroismdue to the presence of time-reversal symmetry and the absence of inversion symmetry, making thempromising candidates for valleytronics. In contrast, in bilayer TMDCs both symmetries are present andthese desirable valley-selective properties are lost. Here, by using density-functional tight-bindingelectronic structure simulations and revised periodic boundary conditions, we show that bending ofbilayer MoS2 sheets breaks band degeneracies and localizes states on separate layers due to bendinginducedstrain gradients across the sheets. We propose a strategy for employing bending deformations inbilayer TMDCs as a simple yet effective means of dynamically and reversibly tuning their band gapswhile simultaneously tuning valley-selective physics.
机译:单层过渡金属二卤化物(TMDC)由于存在时间反转对称性和不存在反转对称性,因此显示出谷选择性圆形二向色性,从而成为了谷电子技术的候选者。相反,在双层TMDC中,两个对称性都存在,并且这些期望的谷选择性特性丢失。在这里,通过使用密度泛函紧密结合电子结构模拟和修正的周期性边界条件,我们显示出双层MoS2薄板的弯曲破坏了带简并由于弯曲引起的跨板应变梯度而将状态局部化在单独的层上。我们提出了一种将弯曲变形双分子TMDC用作动态且可逆地调整其带隙并同时调整谷选择性物理学的简单而有效的手段的策略。

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