| Texto completo | |
| Autor(es): |
Batista, Gabriel H.
;
Psofogiannakis, George
;
Junkermeier, Chad E.
;
Paupitz, Ricardo
Número total de Autores: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | COMPUTATIONAL MATERIALS SCIENCE; v. 222, p. 6-pg., 2023-03-10. |
| Resumo | |
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) | |
| Processo FAPESP: | 18/03961-5 - Métodos atomísticos aplicados ao estudo de propriedades estruturais e eletrônicas de nanomateriais |
| Beneficiário: | Ricardo Paupitz Barbosa dos Santos |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 21/14977-2 - Abordagens atomísticas e simulações de transporte estados excitados para novos materiais |
| Beneficiário: | Ricardo Paupitz Barbosa dos Santos |
| Modalidade de apoio: | Bolsas no Exterior - Pesquisa |