To be presented by Tara Boland
The field of two-dimensional (2D) materials has evolved with tremendous pace over the past decade and is currently impacting many contemporary research fields including spintronics, valleytronics, unconventional superconductivity, multiferroics, and quantum light sources. To support the ongoing research in already known 2D materials and to accelerate the discovery and development of new ones, we employ high-throughput density functional theory (DFT) calculations to systematically generate and characterize a large number of 2D materials. The calculations are controlled by an automated workflow, which is composed of Python simulation recipes[1] and executed using the MyQueue task manager[2]. The results of the workflow are stored in the open Computational 2D Materials Database (C2DB)[3,4], which currently holds the crystal structures and basic properties (elastic, magnetic, electronic, optical) of more than 5000 monolayer crystals. In parallel, we are developing related databases for point defects in 2D materials (the QPOD database[5]) and van der Waals homobilayers (the BiDB database[6]), respectively. Together, these interconnected databases constitute a unique, interactive web hub for 2D materials science. In addition to providing a structured overview of the space of 2D materials they offer a common reference for experiments and theory and allow researchers to explore structure-property relationships and test and develop machine learning algorithms.
References:
[1] https://asr.readthedocs.io/en/latest/
[2] MyQueue: Task and workflow scheduling system, J. J. Mortensen et al., JOSS 5, 1844 (2020)
[3] https://cmr.fysik.dtu.dk/c2db/c2db.html
[4] Recent progress of the Computational 2D Materials Database (C2DB), M. Gjerding et al. 2D Materials 8, 044002 (2021)
[5] Quantum point defects in 2D materials: The QPOD database, F. Bertoldo et al. Comp. Mat. 8, 56 (2022)
[6] Emergent properties of van der Waals bilayers revealed by computational stacking, Sahar Pakdel et
