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首页> 外文期刊>Journal of Physics, D. Applied Physics: A Europhysics Journal >Equibiaxial strain: Tunable electronic structure and optical properties of bulk and monolayer MoSe_2
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Equibiaxial strain: Tunable electronic structure and optical properties of bulk and monolayer MoSe_2

机译:等双轴应变:块状和单层MoSe_2的可调电子结构和光学性质

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摘要

Using ab initio calculations based on density functional theory, we have studied the equibiaxial strain effect on the electronic and optical properties of bulk and monolayer MoSe_2. Very low value of the elastic constants of monolayer MoSe_2 compared to bulk MoSe_2 suggests that the tailoring of the electronic structure and optical properties of monolayer MoSe_2 may easily be achieved by strain. We find that the band gap (E_g) of MoSe_2 undergoes a transition from indirect to direct upon reducing the thickness of the monolayer which is associated with an enhancement of E_g and is further tunable by strain engineering. We noticed that the splitting of the bands that generally determines the luminescence property of MoSe_2 can be modified by strain. Strain effect on bond ionicity, dielectric property (real and imaginary component) of bulk and monolayer MoSe_2 has also been briefly discussed. We noticed that the plasma oscillation, found in bulk MoSe_2, is absent in MoSe_2 monolayer.
机译:使用基于密度泛函理论的从头计算,我们研究了等双轴应变对本体和单层MoSe_2的电子和光学性质的影响。与本体MoSe_2相比,单层MoSe_2的弹性常数非常低,这表明通过应变可以轻松实现单层MoSe_2的电子结构和光学性质的定制。我们发现MoSe_2的带隙(E_g)在减小单层厚度时经历了从间接到直接的过渡,这与E_g的增强相关,并且可以通过应变工程进行进一步调整。我们注意到,通常决定MoSe_2发光特性的能带分裂可以通过应变来改变。还简要讨论了应变对本体和单层MoSe_2的键离子性,介电性能(实部和虚部)的影响。我们注意到在MoSe_2单层中不存在在整体MoSe_2中发现的等离子体振荡。

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