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A DFT study of the electronic, optical, and mechanical properties of a recently synthesized monolayer fullerene network

2022; Elsevier BV; Volume: 804; Linguagem: Inglês

10.1016/j.cplett.2022.139925

1873-4448

Raphael M. Tromer, Luiz Antônio Ribeiro, Douglas S. Galvão,

Graphene research and applications

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).