论文标题
泰氏烯及其Janus同种异体中的光学各向异性 - 第一个主要研究
Optical Anisotropy in Tellurene and its Janus Allotropes -- A first principle Study
论文作者
论文摘要
在这里，我们介绍了使用密度功能理论（DFT）的原始和janus tellurene同种异体的结构，电子和光学特性的首次主要研究。 $α$，$β$，$δ$和$η$同素原始的泰氏尿素表现出间接的频段隙，而$γ$和$σ$同素体是金属的。与原始的特尿烯相比，带隙显示了Janus Tellurene的可调性。金属到半导体过渡发生在Janus $γ$，$σ$及其同素体中。对于原始$σ$ Tellurene，已经观察到了Dirac Cone般的有趣功能，该功能仍保留在Janus同种异体的能量差距中。在光学特性中，与原始形式相比，假想零件介电函数和电子能量损耗光谱显示出Janus Tellurene的蓝移。 Janus Tellurene可以调谐静态介电常数。所有牙脲的所有同素异形在所有三个方向上都具有光学各向异性的紫外线区域。我们认为，我们的发现将在基于Janus Tellurene的设备实验制造中提供有用的指针。
Here, we present first principle study of structural, electronic, and optical properties of pristine and janus tellurene allotropes using density functional theory (DFT). The $α$, $β$, $δ$, and $η$ allotrope of pristine tellurene exhibit indirect band gap while $γ$ and $σ$ allotropes are metallic. The bandgap shows tunability in janus tellurene compared to pristine tellurene. A metallic to semiconductor transition occurs in janus $γ$, $σ$ and its allotropes. Dirac cone-like interesting feature has been observed for pristine $σ$ tellurene which remains preserved with the opening in energy gap for janus allotrope. In optical properties, imaginary part dielectric function and electron energy loss spectra show a blue shift in janus tellurene as compared to pristine form. Static dielectric constant is tunable in janus tellurene. All allotropes of tellurene are optically active in UV-Vis region with optical anisotropy in all three directions. We believe that our findings will provide useful pointers in the experimental fabrication of devices based on janus tellurene.
