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Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles Calculations

机译:二维碲的电子和光学性质:从第一原理计算

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摘要

Tellurene is a new-emerging two-dimensional anisotropic semiconductor, with fascinating electric and optical properties that differ dramatically from the bulk counterpart. In this work, the layer dependent electronic and optical properties of few-layer Tellurene has been calculated with the density functional theory (DFT). It shows that the band gap of the Tellurene changes from direct to indirect when layer number changes from monolayer (1 L) to few-layers (2 L−6 L) due to structural reconstruction. Tellurene also has an energy gap that can be tuned from 1.0 eV (1 L) to 0.3 eV (6 L). Furthermore, due to the interplay of spin−orbit coupling (SOC) and disappearance of inversion symmetry in odd-numbered layer structures resulting in the anisotropic SOC splitting, the decrease of the band gap with an increasing layer number is not monotonic but rather shows an odd-even quantum confinement effect. The optical results in Tellurene are layer dependent and different in E ⟂ C and E || C directions. The correlations between the structure, the electronic and optical properties of the Tellurene have been identified. Despite the weak nature of interlayer forces in their structure, their electronic and optical properties are highly dependent on the number of layers and highly anisotropic. These results are essential in the realization of its full potential and recommended for experimental exploration.
机译:碲是一种新兴的二维各向异性半导体,具有迷人的电气和光学性质,其与散装对应物急剧不同。在该工作中,已经用密度泛函理论(DFT)计算了几层碲的层依赖电子和光学性质。它表明,当由于结构重建而从单层(1L)到几层(2L-6L)的层数从单层(1L)变为几层(2L-6L)时,碲的带隙从直接间接变化。碲还具有能够从1.0eV(1L)至0.3eV(6L)调谐的能隙。此外,由于旋转轨道耦合(SOC)的相互作用和在奇数层结构中的反转对称的消失,导致各向异性SOC分裂,带有增加的层数的带隙的减小不是单调的,而是表示奇数偶数量子限制效果。碲的光学结果是依赖于层的层,在e≥C和e ||中不同C方向。已经鉴定了结构,电子和光学性质之间的相关性。尽管层间力在其结构中具有弱性,但它们的电子和光学性质高度依赖于层数和高各向异性的。这些结果对于实现其全部潜力并建议进行实验勘探至关重要。

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