Data-Driven Quest for Two-Dimensional Non-van der Waals Materials

Rico Friedrich; Mahdi Ghorbani-Asl; Stefano Curtarolo; Arkady V. Krasheninnikov

doi:10.1021/acs.nanolett.1c03841

Data-Driven Quest for Two-Dimensional Non-van der Waals Materials

Rico Friedrich^*
, Mahdi Ghorbani-Asl
, Stefano Curtarolo
, Arkady V. Krasheninnikov

^*Corresponding author for this work

Department of Applied Physics

Research output: Contribution to journal › Article › Scientific › peer-review

62 Citations (Scopus)

153 Downloads (Pure)

Abstract

Two-dimensional (2D) materials are frequently associated with the sheets forming bulk layered compounds bonded by van der Waals (vdW) forces. The anisotropy and weak interaction between the sheets have also been the main criteria in the computational search for new 2D systems, predicting ∼2000 exfoliable compounds. However, some representatives of a new type of non-vdW 2D systems, without layered 3D analogues, were recently manufactured. For this novel materials class, data-driven design principles are still missing. Here, we outline a set of 8 binary and 20 ternary candidates by filtering the AFLOW-ICSD database according to structural prototypes. The oxidation state of the surface cations regulates the exfoliation energy with low oxidation numbers leading to weak bonding─a useful descriptor to obtain novel 2D materials also providing clear guidelines for experiments. A vast range of appealing electronic, optical, and magnetic properties make the candidates attractive for various applications and particularly spintronics.

Original language	English
Pages (from-to)	989–997
Journal	Nano Letters
Volume	22
Issue number	3
DOIs	https://doi.org/10.1021/acs.nanolett.1c03841
Publication status	Published - 9 Feb 2022
MoE publication type	A1 Journal article-refereed

Funding

The authors thank the HZDR Computing Center, HLRS, Stuttgart, Germany, and TU Dresden Cluster “Taurus” for generous grants of CPU time. R.F. acknowledges support from the Alexander von Humboldt foundation under the Feodor Lynen research fellowship. A.V.K. thanks the German Research Foundation (DFG) for the support through Project KR 4866/2-1 and the collaborative research center “Chemistry of Synthetic 2D Materials” SFB-1415-417590517. R.F. thanks Marco Esters, Corey Oses, David Hicks, Silvan Kretschmer, and Xiomara Campilongo for fruitful discussions.

Keywords

2D materials
computational materials science
data-driven research
exfoliation
high-throughput computing

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10.1021/acs.nanolett.1c03841Licence: CC BY-NC-ND

Data-Driven Quest for Two-Dimensional Non-van der Waals MaterialsFinal published version, 1.12 MBLicence: CC BY-NC-ND

Cite this

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title = "Data-Driven Quest for Two-Dimensional Non-van der Waals Materials",

abstract = "Two-dimensional (2D) materials are frequently associated with the sheets forming bulk layered compounds bonded by van der Waals (vdW) forces. The anisotropy and weak interaction between the sheets have also been the main criteria in the computational search for new 2D systems, predicting ∼2000 exfoliable compounds. However, some representatives of a new type of non-vdW 2D systems, without layered 3D analogues, were recently manufactured. For this novel materials class, data-driven design principles are still missing. Here, we outline a set of 8 binary and 20 ternary candidates by filtering the AFLOW-ICSD database according to structural prototypes. The oxidation state of the surface cations regulates the exfoliation energy with low oxidation numbers leading to weak bonding─a useful descriptor to obtain novel 2D materials also providing clear guidelines for experiments. A vast range of appealing electronic, optical, and magnetic properties make the candidates attractive for various applications and particularly spintronics. ",

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author = "Rico Friedrich and Mahdi Ghorbani-Asl and Stefano Curtarolo and Krasheninnikov, \{Arkady V.\}",

note = "Funding Information: The authors thank the HZDR Computing Center, HLRS, Stuttgart, Germany, and TU Dresden Cluster “Taurus” for generous grants of CPU time. R.F. acknowledges support from the Alexander von Humboldt foundation under the Feodor Lynen research fellowship. A.V.K. thanks the German Research Foundation (DFG) for the support through Project KR 4866/2-1 and the collaborative research center “Chemistry of Synthetic 2D Materials” SFB-1415-417590517. R.F. thanks Marco Esters, Corey Oses, David Hicks, Silvan Kretschmer, and Xiomara Campilongo for fruitful discussions. Publisher Copyright: {\textcopyright} 2022 The Authors. Published by American Chemical Society.",

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N2 - Two-dimensional (2D) materials are frequently associated with the sheets forming bulk layered compounds bonded by van der Waals (vdW) forces. The anisotropy and weak interaction between the sheets have also been the main criteria in the computational search for new 2D systems, predicting ∼2000 exfoliable compounds. However, some representatives of a new type of non-vdW 2D systems, without layered 3D analogues, were recently manufactured. For this novel materials class, data-driven design principles are still missing. Here, we outline a set of 8 binary and 20 ternary candidates by filtering the AFLOW-ICSD database according to structural prototypes. The oxidation state of the surface cations regulates the exfoliation energy with low oxidation numbers leading to weak bonding─a useful descriptor to obtain novel 2D materials also providing clear guidelines for experiments. A vast range of appealing electronic, optical, and magnetic properties make the candidates attractive for various applications and particularly spintronics.

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Data-Driven Quest for Two-Dimensional Non-van der Waals Materials

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