The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals

Sten Haastrup; Mikkel Strange; Mohnish Pandey; Thorsten Deilmann; Per Simmendefeldt Schmidt; Nicki Frank Hinsche; Morten Niklas Gjerding; Daniele Torelli; Peter M Larsen; Anders Christian Riis-Jensen; Jakob Gath; Karsten Wedel Jacobsen; Jens Jørgen Mortensen; Thomas Olsen; Kristian Sommer Thygesen

doi:10.1088/2053-1583/aacfc1

The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals

Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per Simmendefeldt Schmidt, Nicki Frank Hinsche, Morten Niklas Gjerding, Daniele Torelli, Peter M Larsen, Anders Christian Riis-Jensen, Jakob Gath, Karsten Wedel Jacobsen, Jens Jørgen Mortensen, Thomas Olsen, Kristian Sommer Thygesen^*

^*Corresponding author for this work

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Abstract

We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than 30 different crystal structures. Material properties are systematically calculated by state-of-the-art density functional theory and many-body perturbation theory ( and the Bethe–Salpeter equation for ∼250 materials) following a semi-automated workflow for maximal consistency and transparency. The C2DB is fully open and can be browsed online (http://c2db.fysik.dtu.dk) or downloaded in its entirety. In this paper, we describe the workflow behind the database, present an overview of the properties and materials currently available, and explore trends and correlations in the data. Moreover, we identify a large number of new potentially synthesisable 2D materials with interesting properties targeting applications within spintronics, (opto-)electronics, and plasmonics. The C2DB offers a comprehensive and easily accessible overview of the rapidly expanding family of 2D materials and forms an ideal platform for computational modeling and design of new 2D materials and van der Waals heterostructures.

Original language	English
Article number	042002
Journal	2D materials
Volume	5
Issue number	4
Number of pages	36
ISSN	2053-1583
DOIs	https://doi.org/10.1088/2053-1583/aacfc1
Publication status	Published - 2018

Bibliographical note

Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.

Keywords

Ab initio calcultation
Opto-electroni properties
Database
Materials discovery
Materials design
2D materials
Many-body pertubation theory

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Haastrup 2018 2D MaterFinal published version, 6.28 MB

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Haastrup, S., Strange, M., Pandey, M., Deilmann, T., Schmidt, P. S., Hinsche, N. F., Gjerding, M. N., Torelli, D., Larsen, P. M., Riis-Jensen, A. C., Gath, J., Jacobsen, K. W., Mortensen, J. J., Olsen, T., & Thygesen, K. S. (2018). The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals. 2D materials, 5(4), [042002]. https://doi.org/10.1088/2053-1583/aacfc1

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title = "The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals",

abstract = " We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than 30 different crystal structures. Material properties are systematically calculated by state-of-the-art density functional theory and many-body perturbation theory ( and the Bethe–Salpeter equation for ∼250 materials) following a semi-automated workflow for maximal consistency and transparency. The C2DB is fully open and can be browsed online (http://c2db.fysik.dtu.dk) or downloaded in its entirety. In this paper, we describe the workflow behind the database, present an overview of the properties and materials currently available, and explore trends and correlations in the data. Moreover, we identify a large number of new potentially synthesisable 2D materials with interesting properties targeting applications within spintronics, (opto-)electronics, and plasmonics. The C2DB offers a comprehensive and easily accessible overview of the rapidly expanding family of 2D materials and forms an ideal platform for computational modeling and design of new 2D materials and van der Waals heterostructures. ",

keywords = "Ab initio calcultation, Opto-electroni properties, Database, Materials discovery, Materials design, 2D materials, Many-body pertubation theory",

author = "Sten Haastrup and Mikkel Strange and Mohnish Pandey and Thorsten Deilmann and Schmidt, {Per Simmendefeldt} and Hinsche, {Nicki Frank} and Gjerding, {Morten Niklas} and Daniele Torelli and Larsen, {Peter M} and Riis-Jensen, {Anders Christian} and Jakob Gath and Jacobsen, {Karsten Wedel} and Mortensen, {Jens J{\o}rgen} and Thomas Olsen and Thygesen, {Kristian Sommer}",

note = "Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.",

year = "2018",

doi = "10.1088/2053-1583/aacfc1",

language = "English",

volume = "5",

journal = "2D materials",

issn = "2053-1583",

publisher = "IOP Publishing",

number = "4",

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Haastrup, S, Strange, M, Pandey, M, Deilmann, T, Schmidt, PS, Hinsche, NF, Gjerding, MN, Torelli, D, Larsen, PM, Riis-Jensen, AC, Gath, J, Jacobsen, KW , Mortensen, JJ , Olsen, T & Thygesen, KS 2018, 'The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals', 2D materials, vol. 5, no. 4, 042002. https://doi.org/10.1088/2053-1583/aacfc1

TY - JOUR

T1 - The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals

AU - Haastrup, Sten

AU - Strange, Mikkel

AU - Pandey, Mohnish

AU - Deilmann, Thorsten

AU - Schmidt, Per Simmendefeldt

AU - Hinsche, Nicki Frank

AU - Gjerding, Morten Niklas

AU - Torelli, Daniele

AU - Larsen, Peter M

AU - Riis-Jensen, Anders Christian

AU - Gath, Jakob

AU - Jacobsen, Karsten Wedel

AU - Mortensen, Jens Jørgen

AU - Olsen, Thomas

AU - Thygesen, Kristian Sommer

N1 - Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.

PY - 2018

Y1 - 2018

N2 - We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than 30 different crystal structures. Material properties are systematically calculated by state-of-the-art density functional theory and many-body perturbation theory ( and the Bethe–Salpeter equation for ∼250 materials) following a semi-automated workflow for maximal consistency and transparency. The C2DB is fully open and can be browsed online (http://c2db.fysik.dtu.dk) or downloaded in its entirety. In this paper, we describe the workflow behind the database, present an overview of the properties and materials currently available, and explore trends and correlations in the data. Moreover, we identify a large number of new potentially synthesisable 2D materials with interesting properties targeting applications within spintronics, (opto-)electronics, and plasmonics. The C2DB offers a comprehensive and easily accessible overview of the rapidly expanding family of 2D materials and forms an ideal platform for computational modeling and design of new 2D materials and van der Waals heterostructures.

AB - We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than 30 different crystal structures. Material properties are systematically calculated by state-of-the-art density functional theory and many-body perturbation theory ( and the Bethe–Salpeter equation for ∼250 materials) following a semi-automated workflow for maximal consistency and transparency. The C2DB is fully open and can be browsed online (http://c2db.fysik.dtu.dk) or downloaded in its entirety. In this paper, we describe the workflow behind the database, present an overview of the properties and materials currently available, and explore trends and correlations in the data. Moreover, we identify a large number of new potentially synthesisable 2D materials with interesting properties targeting applications within spintronics, (opto-)electronics, and plasmonics. The C2DB offers a comprehensive and easily accessible overview of the rapidly expanding family of 2D materials and forms an ideal platform for computational modeling and design of new 2D materials and van der Waals heterostructures.

KW - Ab initio calcultation

KW - Opto-electroni properties

KW - Database

KW - Materials discovery

KW - Materials design

KW - 2D materials

KW - Many-body pertubation theory

UR - https://doi.org/10.11583/DTU.14616660.v1

U2 - 10.1088/2053-1583/aacfc1

DO - 10.1088/2053-1583/aacfc1

M3 - Journal article

SN - 2053-1583

VL - 5

JO - 2D materials

JF - 2D materials

IS - 4

M1 - 042002

ER -

The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals

Abstract

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Keywords

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