| Full text | |
| Author(s): |
Laranjeira, Jose A. S.
;
Martins, Nicolas F.
;
Denis, Pablo A.
;
Sambrano, Julio R.
Total Authors: 4
|
| Document type: | Journal article |
| Source: | FLATCHEM; v. 46, p. 9-pg., 2024-06-08. |
| Abstract | |
Penta-octa-graphene (POG) consists of pentagonal and octagonal carbon rings, hosting type-I and type-II Dirac line nodes due to its sp2 and sp3 mixed bonds. Inorganic analogs of 2D carbon lattices have increased the potential applications and changed the main properties of carbon-based structures. Therefore, this work proposes penta-octa-graphene based on silicon carbide using DFT simulations. With a cohesive energy of -5.22 eV/atom, POG-Si5C4 is energetically viable in comparison with other silicon carbide-based monolayers. Phonon dispersion analysis confirms the POG-Si5C4 dynamical stability. MD simulations demonstrate that this new monolayer can withstand temperatures up to 1020 K. Electronic analysis indicates it is a semiconductor with an indirect band gap transition of 2.02 eV. The mechanical properties exhibit anisotropy, with Young's modulus ranging from 38.65 to 99.47 N/m and an unusual negative Poisson's ratio of -0.09. The band edge alignment suggests that POG-Si5C4 holds potential for hydrogen generation through photocatalytic water splitting. This research opens possibilities for designing inorganic penta-octa-based structures and provides insights for future experimental and theoretical studies focused on exploring and optimizing advanced silicon-carbide 2D materials. (AU) | |
| FAPESP's process: | 20/01144-0 - Electronic, structural properties of ABO4 compounds (A = Ba, Ca, Cd, Sr and Pb and M = Mo and W) and modeling of morphological transformations of their nanoparticles |
| Grantee: | José Artigas dos Santos Laranjeira |
| Support Opportunities: | Scholarships in Brazil - Master |
| FAPESP's process: | 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination |
| Grantee: | Julio Ricardo Sambrano |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 22/14576-0 - Molecular dynamics simulations of novel two-dimensional materials |
| Grantee: | Nicolas Ferreira Martins |
| Support Opportunities: | Scholarships abroad - Research Internship - Master's degree |
| FAPESP's process: | 22/16509-9 - Computational simulations of heterostructures based on transition metal dichalcogenides, MXenes and new carbon allotropes |
| Grantee: | José Artigas dos Santos Laranjeira |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| FAPESP's process: | 22/00349-2 - Performance of CO adsorption on inorganic SiC-based graphenylene doped with Fe, Co and Mn |
| Grantee: | Nicolas Ferreira Martins |
| Support Opportunities: | Scholarships in Brazil - Master |