| Full text | |
| Author(s): |
Laranjeira, Jose A. S.
;
Martins, Nicolas
;
Denis, Pablo A.
;
Sambrano, Julio
Total Authors: 4
|
| Document type: | Journal article |
| Source: | ACS PHYSICAL CHEMISTRY AU; v. 5, n. 1, p. 10-pg., 2024-12-04. |
| Abstract | |
This study introduces the penta-structured semiconductor p-CGeP4 through density functional theory simulations, which possesses an indirect band gap transition of 3.20 eV. Mechanical analysis confirms the mechanical stability of p-CGeP4, satisfying Born-Huang criteria. Notably, p-CGeP4 has significant direct (e(31) = -11.27 and e(36) = -5.34 x 10(-10) C/m) and converse (d(31) = -18.52 and d(36) = -13.18 pm/V) piezoelectric coefficients, surpassing other pentagon-based structures. Under tensile strain, the band gap energy increases to 3.31 eV at 4% strain, then decreases smoothly to 1.97 eV at maximum stretching, representing an similar to 38% variation. Under compressive strain, the band gap decreases almost linearly to 2.65 eV at -8% strain and then drops sharply to 0.97 eV, an similar to 69% variation. Strongly basic conditions result in a promising band alignment for the new p-CGeP4 monolayer. This suggests potential photocatalytic behavior across all tensile strain regimes and significant compression levels (epsilon = 0% to -8%). This study highlights the potential of p-CGeP4 for groundbreaking applications in nanoelectronic devices and materials engineering. (AU) | |
| 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 |
| 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: | 22/14576-0 - Molecular dynamics simulations of novel two-dimensional materials |
| Grantee: | Nicolas Ferreira Martins |
| Support Opportunities: | Scholarships abroad - Research Internship - Master's degree |
| FAPESP's process: | 22/03959-6 - 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 |