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arXiv 2103.04006cond-mat.mes-hallcond-mat.mtrl-sci
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含时密度泛函理论研究单层、多层和体相BiI $_3$的光学性质

Optical properties of monolayer, multilayer, and bulk BiI$_3$ studied using time-dependent density functional theory

Tetsuro Habe, Koichi Nakamura

摘要:

我们研究了单层和层状BiI $_3$的光学性质,发现激子只存在于单层晶体中。我们用含时密度泛函理论计算了介电函数的能谱。BiI $_3$块状晶体是一种原子层状半导体,其带隙对应于可见光的频率。对块体晶体的数值计算结果与实验结果一致,且不依赖于除单层外的层数。我们揭示了激子出现在与带间激发在单层晶体的共振峰以下。这种独特的光学性质可以在光吸收或微分反射光谱中直接观察到,并将单层晶体与堆叠的BiI $_3$区分开来。

英文摘要:

We investigate the optical property of monolayer and layered BiI$_3$ and reveal the presence of exciton only in the monolayer crystal. We evaluate the energy spectrum of a dielectric function by using time-dependent density functional theory. Bulk crystal of BiI$_3$ is an atomic layered semiconductor with the band gap corresponding to the frequency of visible light. The numerical result for the bulk crystal is confirmed to be consistent with the previous experimental results and it does not depend on the number of layers except the monolayer. We reveal the excitons appearing below the resonant peak associated with the inter-band excitation in the monolayer crystal. The unique optical property can be directly observed in the optical absorption or differential reflectance spectrum and distinguish the monolayer crystal from the stacked BiI$_3$.

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