Computational Design of Moir\'e Assemblies Aided by Artificial Intelligence

TL;DR

This paper demonstrates how AI and physics-based methods can precisely design layered 2D and 1D materials with tailored electronic properties, enabling customizable moiré band structures for advanced applications.

Contribution

It introduces an AI-driven approach for automated design and analysis of layered materials' electronic properties, extending tunability to complex 2D assemblies.

Findings

Able to generate moiré band structures with desired band gaps in 1D materials.

Shows physical principles for tunability are applicable to 2D materials like MoS2 and graphene.

Demonstrates control over electronic properties through layer stacking and orientation.

Abstract

Two-dimensional (2D) layered materials, demonstrating significantly different properties from their bulk counterparts, offer a materials platform with potential applications from energy to information processing devices. Although some single- and few-layer forms of materials such as graphene and transition metal dichalcogenides have been realized and thoroughly studied, the space of arbitrarily layered assemblies is still mostly unexplored. The main goal of this work is to demonstrate precise control of layered materials' electronic properties through careful choice of the constituent layers, their stacking, and relative orientation. Physics-based and AI-driven approaches for the automated planning, execution, and analysis of electronic structure calculations are applied to layered assemblies based on prototype one-dimensional (1D) materials and realistic 2D materials. We find it is possible to routinely generate moir\'e band structures in 1D with desired electronic characteristics such as a band gap of any value within a large range, even with few layers and materials (here, four and six, respectively). We argue that this tunability extends to 2D materials by showing the essential physical ingredients are already evident in calculations of two-layer MoS$_2$ and multi-layer graphene moir\'e assemblies.