Exploring the Electronic and Mechanical Properties of the Recently Synthesized Nitrogen-Doped Monolayer Amorphous Carbon

TL;DR

This study investigates nitrogen-doped monolayer amorphous carbon's stability, electronic, optical, and mechanical properties, revealing doping limits, stability ranges, and potential applications in flexible electronics and optoelectronics.

Contribution

It provides the first detailed analysis of nitrogen doping effects on amorphous carbon's properties using density functional-based simulations.

Findings

MAC@N remains stable up to 35% nitrogen doping

MAC exhibits a Dirac-like cone, MAC@N does not

Optical absorption shifts to infrared and visible ranges

Abstract

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