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

TL;DR

This study uses DFT simulations to explore the electronic, optical, and mechanical properties of a newly synthesized monolayer fullerene network, revealing its potential for UV photon collection and confirming experimental optical bandgap values.

Contribution

First DFT analysis of the electronic, optical, and mechanical properties of the recently synthesized qHPC60 monolayer fullerene network.

Findings

qHPC60 has a moderate direct electronic bandgap.

Mechanical properties are anisotropic with elastic modulus 50-62 GPa.

Optical properties indicate potential as UV photon collectors.

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).