Structure and energetics of carbon, hexagonal boron nitride and carbon/hexagonal boron nitride single-layer and bilayer nanoscrolls

TL;DR

This paper investigates the structure, stability, and energetics of single-layer and bilayer nanoscrolls made of carbon and hexagonal boron nitride, using analytical models and density functional theory calculations.

Contribution

It provides a detailed analysis of stable configurations, energy barriers, and lifetimes of nanoscrolls, including heterostructures, based on combined analytical and numerical methods.

Findings

Stable nanoscroll structures depend on nanoribbon length.

Energy barriers for rolling and unrolling are quantified.

Elastic constants are derived from density functional theory.

Abstract

Single-layer and bilayer carbon and hexagonal boron nitride nanoscrolls as well as nanoscrolls made of bilayer graphene/hexagonal boron nitride heterostructure are considered. Structures of stable states of the corresponding nanoscrolls prepared by rolling single-layer and bilayer rectangular nanoribbons are obtained based on the analytical model and numerical calculations. The lengths of nanoribbons for which stable and energetically favorable nanoscrolls are possible are determined. Barriers to rolling of single-layer and bilayer nanoribbons into nanoscrolls and barriers to nanoscroll unrolling are calculated. Based on the calculated barriers nanoscroll lifetimes in the stable state are estimated. Elastic constants for bending of graphene and hexagonal boron nitride layers used in the model are found by density functional theory calculations.