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Efficient Computational Design of 2D van der Waals Heterostructures: Band-Alignment, Lattice-Mismatch, Web-app Generation and Machine-learning

Published

Author(s)

Kamal Choudhary, Kevin Garrity, Francesca Tavazza, Ghanshyam Pilania

Abstract

We develop a computational database, web-apps and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D)-heterostructures. Using density functional theory (DFT) based lattice-parameters and electronic band-energies for 674 non-metallic exfoliable 2D- materials, we generate 226779 possible heterostructures. We classify these heterostructures into type-I, II and III systems according to Anderson's rule, which is based on the band-alignment with respect to the vacuum potential of non-interacting monolayers. We find that type-II is the most common and the type- III the least common heterostructure type. We subsequently analyze the chemical trends for each heterostructure type in terms of the periodic table of constituent elements. The band alignment data can be also used for identifying photocatalysts and high-work function 2D-metals for contacts. We validate our results by comparing them to experimental data as well as hybrid-functional predictions. Additionally, we carry out DFT calculations of a few selected systems (MoS2/WSe2, MoS2/h-BN, MoSe2/CrI3), to compare the band-alignment description with the predictions from Anderson's rule. We develop web-apps to enable users to virtually create combinations of 2D materials and predict their properties. Additionally, we develop ML tools to predict band-alignment information for 2D materials. The web-apps, tools and associated data will be distributed through JARVIS- Heterostructure website (website: https://www.ctcms.nist.gov/jarvish/). Our analysis, results and the developed web-apps can be applied to the screening and design applications, such as finding novel photocatalysts, photodetectors, and high-work function 2D-metal contacts.
Citation
ACS Applied Materials and Interfaces

Keywords

DFT, Machine-learning, Heterostructure, 2D

Citation

Choudhary, K. , Garrity, K. , Tavazza, F. and Pilania, G. (2023), Efficient Computational Design of 2D van der Waals Heterostructures: Band-Alignment, Lattice-Mismatch, Web-app Generation and Machine-learning, ACS Applied Materials and Interfaces, [online], https://doi.org/10.1103/PhysRevMaterials.7.014009 (Accessed April 21, 2024)
Created February 13, 2023