# Method for determining optimal supercell representation of interfaces

## TL;DR

This paper introduces a general computational method to identify optimal lattice matches and strains for interfaces, validated on organic and inorganic systems, aiding in nanoscale device design.

## Contribution

The paper presents a novel, automated approach for determining the best supercell representations of interfaces, improving accuracy over manual guesses.

## Key findings

- Method accurately predicts interface geometries in agreement with experiments.
- Applicable to complex interfaces with nontrivial matching characteristics.
- Facilitates better understanding of nanoscale device interfaces.

## Abstract

The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of the corresponding matched interface. We apply this method to explore two relevant classes of interfaces for which accurate structural measurements of the interface are available: (i) the interface between pentacene crystals and the (111) surface of gold, and (ii) the interface between the semiconductor indium-arsenide and aluminum. For both systems, we demonstrate that the presented method predicts interface geometries in good agreement with those measured experimentally, which present nontrivial matching characteristics and would be difficult to guess without relying on automated structure-searching methods.