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.

中文翻译：

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探索最近合成的氮掺杂非晶单层碳的电子和力学性能


最近合成的氮掺杂无定形单层碳 （NAMC） 为多功能材料开辟了新的可能性。在这项研究中，我们使用基于密度泛函的紧束缚模拟研究了氮掺杂限值及其对 NAMC 结构和电子特性的影响。我们的结果表明，NAMC 在高达 35% 的氮掺杂下保持稳定，超过该水平后晶格变得不稳定。在我们调查过的所有情况下，NAMC 的形成能都高于氮掺杂石墨烯的形成能。未掺杂的 MAC 和 NAMC 都表现出金属行为，尽管只有 MAC 具有类似 Dirac 的视锥体。MAC 的估计杨氏模量值约为 410 GPa，而 NAMC 的模量可能在 416 GPa 左右变化，具体取决于氮含量。MAC 在紫外范围内显示光学活动，而 NAMC 在红外和可见光范围内具有光吸收功能，这表明具有不同光电应用的潜力。它们的结构热稳定性通过分子动力学模拟来解决。MAC 在大约 4900 K 时熔化，而 NAMC 在 300 K 至 3300 K 的温度范围内失去其结构完整性，低于石墨烯。这些结果指出了 NAMC 在柔性电子和光电子领域的潜在应用。