TY - JOUR
T1 - Data-Driven Quest for Two-Dimensional Non-van der Waals Materials
AU - Friedrich, Rico
AU - Ghorbani-Asl, Mahdi
AU - Curtarolo, Stefano
AU - Krasheninnikov, Arkady V.
N1 - 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:
© 2022 The Authors. Published by American Chemical Society.
PY - 2022/2/9
Y1 - 2022/2/9
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.
AB - 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.
KW - 2D materials
KW - computational materials science
KW - data-driven research
KW - exfoliation
KW - high-throughput computing
UR - http://www.scopus.com/inward/record.url?scp=85123829617&partnerID=8YFLogxK
U2 - 10.1021/acs.nanolett.1c03841
DO - 10.1021/acs.nanolett.1c03841
M3 - Article
AN - SCOPUS:85123829617
SN - 1530-6984
VL - 22
SP - 989
EP - 997
JO - Nano Letters
JF - Nano Letters
IS - 3
ER -