Chiraltube, rolling 2D materials into chiral nanotubes.

Abstract

Carbon nanotubes (NTs) are graphene sheets rolled into a 1D material, with a specific chirality that defines its structure and properties. Graphene has triggered the development of thousands of 2D materials, which in principle could also be rolled into 1D NTs. However, most of these NTs have not been proposed due to difficulties in the generation of atomic coordinates for chiral NTs from 2D materials with a non-hexagonal lattice or multi-layered materials. In this paper we present Chiraltube, an open-source Python code that allows the quick generation of a complete NT with any chirality from the unit cell of its original 2D material. We explain the inner workings of the code as well as the theoretical background on which it is built, generalizing concepts from the construction of chiral and achiral carbon NTs to work on any other 2D material. We show various examples of the resulting chiral NT structures built from phosphorene, MoS2 and Ti3C2, and present some analysis on the interatomic distortion in the outermost layers of these NTs, as well as the results of ab initio electronic structure calculations on a set of phosphorene NTs generated by the program, showing the immediate practicality and usefulness of the program. We also explore some limitations and details of the tool as well as further work to be done.