论文标题
最近合成单层富勒烯网络的电子，光学和机械性能的DFT研究
A DFT Study of the Electronic, Optical, and Mechanical Properties of a Recently Synthesized Monolayer Fullerene Network
论文作者
论文摘要
最近合成了c $ _ {60} $分子的紧密包装的准甲状腺和准四方结晶相（命名为qhpc $ _ {60} $）。在这里，我们使用DFT模拟研究了QHPC $ _ {60} $单层的电子，光学和机械性能。 QHPC $ _ {60} $具有中等直接的电子带隙，具有各向异性机械性能。它们的弹性模量在50至62 GPA之间。光学特性的结果表明，QHPC $ _ {60} $可以充当光子能量的紫外线收集器，直到5.5 eV，因为它们的反射率低和折射率大于一个。估计的光带隙（1.5-1.6 eV）与实验1（1.6 eV）非常吻合。
Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C$_{60}$ molecules (named qHPC$_{60}$) was recently synthesized. Here, we used DFT simulations to investigate the electronic, optical, and mechanical properties of qHPC$_{60}$ monolayers. qHPC$_{60}$ has a moderate direct electronic bandgap, with anisotropic mechanical properties. Their elastic modulus ranges between 50 and 62 GPa. The results for optical properties suggest that qHPC$_{60}$ can act as UV collectors for photon energies until 5.5 eV since they present low reflectivity and refractive index greater than one. The estimated optical bandgap (1.5-1.6 eV) is in very good agreement with the experimental one (1.6 eV).
