Supercell-core software: a useful tool to generate an optimal supercell for vertically stacked nanomaterials

TL;DR

The paper introduces supercell-core software, a tool that automates the construction of optimized supercells for non-commensurate van der Waals heterostructures, streamlining research on vertically stacked nanomaterials.

Contribution

It presents a novel software solution for automatically generating minimal strain supercells of non-commensurate lattices, improving upon manual methods.

Findings

Automates supercell construction for van der Waals heterostructures.

Reduces supercell size and strain in generated structures.

Facilitates research in nanomaterials and device design.

Abstract

Vertically oriented materials, such as van der Waals heterostructures, that have novel hybrid properties are crucial for fundamental scientific research and the design of new nano-devices. Currently, most available theoretical methods require applying a supercell approach with periodic boundary conditions to explore the electronic properties of such nanomaterials. Herein, we present supercell-core software, which provides a way to determine the supercell of non-commensurate lattices, in particular, van der Waals heterostructures. Although this approach is very common, most of the reported work still uses supercells that are constructed 'by hand' and on a temporary basis. The developed software is designed to facilitate finding and constructing optimised supercells (i.e., with small size and minimal strain accumulation in adjacent layers) of vertically stacked lattices.