Exploring the electronic and mechanical properties of the recently synthesized nitrogen-doped amorphous monolayer carbon

Autor(es)

dos Santos, Emanuel J. A. ; Pereira Junior, Marcelo L. ; Tromer, Raphael M. ; Galvao, Douglas S. ; Ribeiro Junior, Luiz A.

• Tipo de documento: Artigo Científico
• Fonte: NANOSCALE; v. N/A, p. 11-pg., 2024-12-17.

Resumo

The recent synthesis of nitrogen-doped amorphous monolayer carbon (NAMC) opens new possibilities for multifunctional materials. In this study, we have investigated the nitrogen doping limits and their effects on NAMC's structural and electronic properties using density functional-based tight-binding simulations. Our results show that NAMC remains stable up to 35% nitrogen doping, beyond which the lattice becomes unstable. The formation energies of NAMC are higher than those of nitrogen-doped graphene for all the cases we have investigated. Both undoped MAC and NAMC exhibit metallic behavior, although only MAC features a Dirac-like cone. MAC has an estimated Young's modulus value of about 410 GPa, while NAMC's modulus can vary around 416 GPa depending on nitrogen content. MAC displays optical activity in the ultraviolet range, whereas NAMC features light absorption within the infrared and visible ranges, suggesting potential for distinct optoelectronic applications. Their structural thermal stabilities were addressed through molecular dynamics simulations. MAC melts at approximately 4900 K, while NAMC loses its structural integrity for temperatures ranging from 300 K to 3300 K, lower than graphene. These results point to potential NAMC applications in flexible electronics and optoelectronics. (AU)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs