Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes

Autor(es)

Batista, Gabriel H. ; Psofogiannakis, George ; Junkermeier, Chad E. ; Paupitz, Ricardo

• 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