| Full text | |
| Author(s): |
Batista, Gabriel H.
;
Psofogiannakis, George
;
Junkermeier, Chad E.
;
Paupitz, Ricardo
Total Authors: 4
|
| Document type: | Journal article |
| Source: | COMPUTATIONAL MATERIALS SCIENCE; v. 222, p. 6-pg., 2023-03-10. |
| Abstract | |
A new class of two-dimensional carbon-based materials, N-carbophenes, is studied using tight binding density functional theory. The present study addresses the influence of strain on band gap opening for N-Carbophenes where 3 <= N <= 9. We found that both uniaxial and biaxial strains can lead to significant changes in the electronic structure of N-carbophenes. One unexpected effect was the existence of a maximum value for the band gaps for strains in the range 13% <= epsilon <= 15% and that increasing.. above that range can cause a reduction in the band gap. The origin of the band gap openings is due to the stretching of C-C bonds in the N-carbophene 4-member rings. (AU) | |
| FAPESP's process: | 18/03961-5 - Atomistic methods applied to the study of structural and electronic properties of nanomaterials |
| Grantee: | Ricardo Paupitz Barbosa dos Santos |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 21/14977-2 - Atomistic approaches, transport and excited state simulations for new materials |
| Grantee: | Ricardo Paupitz Barbosa dos Santos |
| Support Opportunities: | Scholarships abroad - Research |