论文标题
DFT对五角星的电子和光学性质进行了调查
A DFT Investigation of the Electronic and Optical Properties of Pentadiamond
论文作者
论文摘要
最近，提出了一种名为Pentadiamond的新碳3D碳同素同素同素。 Pentadiamond由混合SP $^2 $的碳原子和SP $^3 $类似杂交组成。在这项工作中，我们使用第一原理（DFT）方法对五角星结构的电子和光学特性进行了详细研究。我们的结果表明，Pentadiamond的间接带隙半导体为$ 2.50 $ EV，带有GGA-PBE，$ 3.31 $ ev和HSE06。它的静态介电常数为$ 4.70 $，静态折射率为$ 2.16 $。全光谱五角星的反射率较低，几乎为40美元$ \％$，使其成为一个良好的结构，可用作紫外线收集器。同样，五角星在紫外线范围内表现出光活性，在其他碳同素同素（例如钻石和8-tetra（2,2）小管烷）中没有活性。
Recently, a new carbon 3D carbon allotrope named pentadiamond was proposed. Pentadiamond is composed of carbon atoms in mixed sp$^2$ and sp$^3$-like hybridization. In this work, we have carried out a detailed investigation of the electronic and optical properties of pentadiamond structure using first-principles (DFT) methods. Our results show that pentadiamond has an indirect bandgap semiconductor of $2.50$ eV with GGA-PBE and $3.31$ eV with HSE06. Its static dielectric constant is $4.70$ and the static refractive index is $2.16$. Pentadiamond presents low reflectivity, almost 40$\%$, for all-optical spectrum, making it a good structure to be used as a UV collector. Also, pentadiamond exhibits optical activity in the UV range where other carbon allotropes, such as diamond and 8-tetra(2,2) tubulane show no activity.
