| Full text | |
| Author(s): |
Tromer, Raphael M.
;
Junior, Luiz A. Ribeiro
;
Galvao, Douglas S.
Total Authors: 3
|
| Document type: | Journal article |
| Source: | Chemical Physics Letters; v. 804, p. 6-pg., 2022-08-03. |
| Abstract | |
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) | |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |