Novel Nanoscroll Structures from Carbon Nitride Layers

TL;DR

This study uses molecular dynamics simulations to explore the formation of nanoscrolls from various graphene-like carbon nitride sheets, revealing stable structures with promising mechanical and electronic properties.

Contribution

It demonstrates the feasibility of forming stable nanoscrolls from different carbon nitride sheets, expanding potential applications of these novel nanostructures.

Findings

Stable nanoscrolls can be formed from all investigated CN structures.

The resulting nanoscrolls possess attractive mechanical and electronic properties.

Formation of these structures is feasible with current technology.

Abstract

Nanoscrolls consist of sheets rolled up into a papyrus-like form. Their open ends produce great radial flexibility, which can be exploited for a large variety of applications, from actuators to hydrogen storage. They have been successfully synthesized from different materials, including carbon and boron nitride. In this work we have investigated, through fully atomistic molecular dynamics simulations, the dynamics of scroll formation for a series of graphene-like carbon nitride (CN) two-dimensional systems: g-CN, triazine-based (g-C3N4), and heptazine-based (g-C3N4). Carbon nitride (CN) structures have been attracting great attention since their prediction as super hard materials. Recently, graphene-like carbon nitride (g-CN) structures have been synthesized with distinct stoichiometry and morphologies. By combining these unique CN characteristics with the structural properties inherent to nanoscrolls new nanostructures with very attractive mechanical and electronic properties could be formed. Our results show that stable nanoscrolls can be formed for all of CN structures we have investigated here. As the CN sheets have been already synthesized, these new scrolled structures are perfectly feasible and within our present-day technology.