Over 1,000 Potential 2D Materials Discovered & Analyzed

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Table of Contents

Discovery and Applications of 2D Materials
Synthesis of New 2D Materials
A Novel High Through-Put Screening for Identifying New 2D Materials
Scope of High-Throughput Computational Technique

A team of scientists at the Theory and Simulation of materials (THEOS) and the National Centre for the Discovery of Novel Materials (Marvel) at the École Polytechnique Fédérale de Lausanne (EPFL) has identified more than a 1,000 possible two dimensional (2D) structures that could be easily exfoliated using a high-throughput computational algorithm.

Discovery and Applications of 2D Materials

The discovery of graphene in 2004 at the University of Manchester created a lot of interest the development of other 2D materials. Graphene was first isolated by peeling thin layers from graphite using adhesive tapes. This discovery was also awarded a Nobel prize in 2010. 2D materials, like graphene, hexagonal boron nitride (h-BN) and transition metal di-chalcogenides (TMDs), exhibit extraordinary mechanical and electrochemical properties.

Graphene, an extremely light, transparent material of great strength and extraordinary conductivity, has the potential to be applied to a variety of applications, particularly in the fields of photovoltaics and optoelectronics. For example, researchers have already found a number of ways to utilize graphene in the development of compact, energy efficient high performance delivering electronic devices, like smartphones and other wearable devices.

These 2D structures can also be stacked on top of another 2D structure to form heterostructures of 2D materials that are composed of several 2D layers. These heterostructures allow for the creation of new materials with desired optical, electrical and magnetic properties, as these materials are created on an atomic level from the ground up. Additionally, 2D heterostructures have a wide variety of applications in solar cells, photodetectors, semiconductor lasers, light emitting diodes (LEDs), etc.

Synthesis of New 2D Materials

The isolation of new 2D materials with desired properties requires a surplus amount of experimentation and time. Controlled exfoliation, metal organic chemical vapor deposition (CVD) and wet chemical techniques are some of the commonly used techniques used in both the controlled and large-scale synthesis of 2D materials. However, only a few dozens of 2D materials have been produced to date since the initial discovery of graphene in 2004.

A Novel High Through-Put Screening for Identifying New 2D Materials

For the first time, a team of Swiss scientists at the EPFL has screened 108,423 experimentally known and unique 3D compounds using the algorithm AiiDA, and in their screening have identified 5,619 compounds with a layered structure using robust geometric and bonding criteria. This library of over 5,000 compounds was then analyzed by high throughput calculations using van der Waals density functional theory to determine the energy required to peel the layers off.

Among the 5,619 layered compounds, the researchers found that 1,825 compounds appeared to be easily to exfoliate. Finally, a subset of 258 of the most promising compounds was isolated and the vibrational, magnetic, electronic, and topological properties of these compounds were explored. The EPFL team identified 56 ferromagnetic and antiferromagnetic materials, including half semi-conductors and half-metals.

Scope of the High-Throughput Computational Technique

The computational software used by these researchers, AiiDA, describes the calculation process of each material identified from the screened library of compounds and stores the workflow of calculations at each stage. The researchers also stated that their workflow would be available for public access. Therefore, it will be possible to reproduce the calculations of the scientists by anyone, as well as apply them to investigate the possibility of exfoliating a given material to obtain a new 2D material. These workflows would enable researchers across the world to develop new 2D materials and also specifically pick out a compound that can be exfoliated to obtain their 2D structure of interest.


1. Mounet, N., Gibertini, M., Schwaller, P., Campi, D., Merkys, A., Marrazzo, A., Sohier, T., Castelli, I. E., Cepelloti, A., Pizzi, G., & Marzari, N. (2017). Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds. Nature Nanotechnology. 13:246-252. DOI: 10.1038/s41565-017-0035-5

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Benedette Cuffari

Written by

Benedette Cuffari

After completing her Bachelor of Science in Toxicology with two minors in Spanish and Chemistry in 2016, Benedette continued her studies to complete her Master of Science in Toxicology in May of 2018. During graduate school, Benedette investigated the dermatotoxicity of mechlorethamine and bendamustine, which are two nitrogen mustard alkylating agents that are currently used in anticancer therapy.

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