Dos Santos Emanuel J A, Pereira Marcelo L, Tromer Raphael M, Galvão Douglas S, Ribeiro Luiz A
University of Brasília, Institute of Physics, Brasília, Federal District, Brazil.
Computational Materials Laboratory, LCCMat, Institute of Physics, University of Brasília, Brasília, Brazil.
Nanoscale. 2025 Mar 24;17(12):7253-7263. doi: 10.1039/d4nr04305g.
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.
近期氮掺杂非晶态单层碳（NAMC）的合成，为多功能材料开辟了新的可能性。在本研究中，我们使用基于密度泛函的紧束缚模拟，研究了氮掺杂极限及其对NAMC结构和电子性质的影响。我们的结果表明，NAMC在氮掺杂量高达35%时仍保持稳定，超过此掺杂量晶格变得不稳定。在我们所研究的所有情况下，NAMC的形成能均高于氮掺杂石墨烯的形成能。未掺杂的MAC和NAMC均表现出金属行为，尽管只有MAC具有类狄拉克锥。MAC的估计杨氏模量值约为410 GPa，而NAMC的模量根据氮含量可在416 GPa左右变化。MAC在紫外范围内表现出光学活性，而NAMC在红外和可见光范围内具有光吸收特性，这表明其在不同的光电子应用方面具有潜力。通过分子动力学模拟研究了它们的结构热稳定性。MAC在约4900 K时熔化，而NAMC在300 K至3300 K的温度范围内失去结构完整性，低于石墨烯。这些结果表明NAMC在柔性电子学和光电子学方面具有潜在应用。
