High-throughput Discovery and Intelligent Design of 2D Functional Materials for Various Applications

TL;DR

This paper discusses the use of high-throughput computational techniques combined with machine learning to rapidly discover and design 2D materials with tailored properties for energy, electronic, and optoelectronic applications.

Contribution

It introduces a novel approach integrating quantum mechanics, materials genome, and data mining to accelerate 2D material discovery and design.

Findings

Created extensive databases of 2D materials with calculated properties

Demonstrated the use of machine learning to identify materials with desired functionalities

Accelerated the discovery process compared to traditional experimental methods

Abstract

Novel technologies and new materials are in high demand for future energy-efficient electronic devices to overcome the fundamental limitations of miniaturization of current silicon-based devices. Two-dimensional (2D) materials show promising applications in the next generation devices because they can be tailored on the specific property that a technology is based on, and be compatible with other technologies, such as the silicon-based (opto)electronics. Although the number of experimentally discovered 2D materials is growing, the speed is very slow and only a few dozen 2D materials have been synthesized or exfoliated since the discovery of graphene. Recently, a novel computational technique, dubbed "high-throughput computational materials design", becomes a burgeoning area of materials science, which is the combination of the quantum-mechanical theory, materials genome, and database construction with intelligent data mining. This new and powerful tool can greatly accelerate the discovery, design and application of 2D materials by creating database containing a large amount of 2D materials with calculated fundamental properties, and then intelligently mining (via high-throughput automation or machine learning) the database in the search of 2D materials with the desired properties for particular applications, such as energy conversion, electronics, spintronics, and optoelectronics.