High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers

Abstract Vertically stacked van der Waals heterostructures made of two-dimensional compounds are almost an infinite playground for the fabrication of nano-engineered materials for the most diverse applications. Unfortunately, high-throughput electronic structure theory, which often serves as a guida...

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Autores principales:	Rui Dong, Alain Jacob, Stéphane Bourdais, Stefano Sanvito
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/9027304e8b8a4cf6b161164e35fe9d31
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spelling	oai:doaj.org-article:9027304e8b8a4cf6b161164e35fe9d312021-12-02T16:27:14ZHigh-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers10.1038/s41699-021-00200-92397-7132https://doaj.org/article/9027304e8b8a4cf6b161164e35fe9d312021-02-01T00:00:00Zhttps://doi.org/10.1038/s41699-021-00200-9https://doaj.org/toc/2397-7132Abstract Vertically stacked van der Waals heterostructures made of two-dimensional compounds are almost an infinite playground for the fabrication of nano-engineered materials for the most diverse applications. Unfortunately, high-throughput electronic structure theory, which often serves as a guidance for material design, is not practical in this case. In fact, the compositional and structural complexity of van der Waals heterostructures make the number of prototypes to calculate combinatorially large. In this work a method is developed to compute the bandstructure of van der Waals heterostructures with an arbitrary composition and geometry using minimal computational resources. Such scheme is applied to the systematic study of a library of two-dimensional hexagonal X Y 2 compounds. The method is based on the density functional theory and on the assumption that the inter-layer electronic interaction is limited to classical electrostatic screening. Our analysis enables us to identify and categorize a large range of van der Waals bilayer heterostructures with electronic band gaps of different nature ranging from 0.1 to 5.5 eV and various types of band line-up.Rui DongAlain JacobStéphane BourdaisStefano SanvitoNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492ChemistryQD1-999ENnpj 2D Materials and Applications, Vol 5, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Chemistry QD1-999
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Chemistry QD1-999 Rui Dong Alain Jacob Stéphane Bourdais Stefano Sanvito High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers
description	Abstract Vertically stacked van der Waals heterostructures made of two-dimensional compounds are almost an infinite playground for the fabrication of nano-engineered materials for the most diverse applications. Unfortunately, high-throughput electronic structure theory, which often serves as a guidance for material design, is not practical in this case. In fact, the compositional and structural complexity of van der Waals heterostructures make the number of prototypes to calculate combinatorially large. In this work a method is developed to compute the bandstructure of van der Waals heterostructures with an arbitrary composition and geometry using minimal computational resources. Such scheme is applied to the systematic study of a library of two-dimensional hexagonal X Y 2 compounds. The method is based on the density functional theory and on the assumption that the inter-layer electronic interaction is limited to classical electrostatic screening. Our analysis enables us to identify and categorize a large range of van der Waals bilayer heterostructures with electronic band gaps of different nature ranging from 0.1 to 5.5 eV and various types of band line-up.
format	article
author	Rui Dong Alain Jacob Stéphane Bourdais Stefano Sanvito
author_facet	Rui Dong Alain Jacob Stéphane Bourdais Stefano Sanvito
author_sort	Rui Dong
title	High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers
title_short	High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers
title_full	High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers
title_fullStr	High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers
title_full_unstemmed	High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers
title_sort	high-throughput bandstructure simulations of van der waals hetero-bilayers formed by 1t and 2h monolayers
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/9027304e8b8a4cf6b161164e35fe9d31
work_keys_str_mv	AT ruidong highthroughputbandstructuresimulationsofvanderwaalsheterobilayersformedby1tand2hmonolayers AT alainjacob highthroughputbandstructuresimulationsofvanderwaalsheterobilayersformedby1tand2hmonolayers AT stephanebourdais highthroughputbandstructuresimulationsofvanderwaalsheterobilayersformedby1tand2hmonolayers AT stefanosanvito highthroughputbandstructuresimulationsofvanderwaalsheterobilayersformedby1tand2hmonolayers
_version_	1718384004155047936

High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers

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