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

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Autor(es):
Tromer, Raphael M. ; Junior, Luiz A. Ribeiro ; Galvao, Douglas S.
Número total de Autores: 3
Tipo de documento: Artigo Científico
Fonte: Chemical Physics Letters; v. 804, p. 6-pg., 2022-08-03.
Resumo

Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C-60 molecules (named qHPC(60)) was recently synthesized. Here, we used GGA-PBE based DFT simulations to investigate the optoelectronic and mechanical properties of qHPC(60) monolayers. qHPC(60) has a moderate direct electronic bandgap, with anisotropic mechanical properties. Their elastic modulus ranges between 50-62 GPa. The results for optical properties suggest that qHPC(60) can act as a UV collector for photon energies up to 5.5 eV since it presents 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). (AU)

Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
Beneficiário:Munir Salomao Skaf
Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs