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

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.

arXiv comment8 pages, 6 figures

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• Band alignment and interlayer hybridisation in transition metal dichalcogenide/hexagonal boron nitride heterostructures
• How Can We Engineer Electronic Transitions Through Twisting and Stacking in TMDC Bilayers and Heterostructures? A First-Principles Approach
• First Principles Study of Electronic Structure and Transport in Graphene Grain Boundaries