A DFT Study of the Electronic, Optical, and Mechanical Properties of a Recently Synthesized Monolayer Fullerene Network

Abstract

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).