Nano Letters, volume 19, issue 7, pages 4581-4587

Which Transition Metal Atoms Can Be Embedded into Two-Dimensional Molybdenum Dichalcogenides and Add Magnetism?

Karthikeyan J ¹

Komsa Hannu-Pekka ¹

Batzill Matthias ²

Krasheninnikov Arkady V. ^{1, 3}

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Department of Applied Physics, Aalto University, P.O. Box 11100, 00076 AALTO, Finland |

Department of Physics, University of South Florida, Tampa, Florida 33620, United States |

Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany |

Publication type: Journal Article

Publication date: 2019-06-24

American Chemical Society (ACS)

Journal: Nano Letters

Quartile SCImago

Quartile WOS

Impact factor: 10.8

ISSN: 15306984, 15306992

DOI: 10.1021/acs.nanolett.9b01555

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General Chemistry

Condensed Matter Physics

General Materials Science

Mechanical Engineering

Bioengineering

Abstract

As compared to bulk solids, large surface-to-volume ratio of two-dimensional (2D) materials may open new opportunities for postsynthesis introduction of impurities into these systems by, for example, vapor deposition. However, it does not work for graphene or h-BN, as the dopant atoms prefer clustering on the surface of the material instead of getting integrated into the atomic network. Using extensive first-principles calculations, we show that counterintuitively most transition metal (TM) atoms can be embedded into the atomic network of the pristine molybdenum dichalcogenides (MoDCs) upon atom deposition at moderate temperatures either as interstitials or substitutional impurities, especially in MoTe2, which has the largest spacing between the host atoms. We further demonstrate that many impurity configurations have localized magnetic moments. By analyzing the trends in energetics and values of the magnetic moments across the periodic table, we rationalize the results through the values of TM atomic radii and the number of (s + d) electrons available for bonding and suggest the most promising TMs for inducing magnetism in MoDCs. Our results are in line with the available experimental data and should further guide the experimental effort toward a simple postsynthesis doping of 2D MoDCs and adding new functionalities to these materials.

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Citations by journals

	1 2 3 4
Physical Review B	Physical Review B, 4, 6.56% Physical Review B 4 publications, 6.56%
ACS applied materials & interfaces	ACS applied materials & interfaces, 4, 6.56% ACS applied materials & interfaces 4 publications, 6.56%
Nanoscale	Nanoscale, 3, 4.92% Nanoscale 3 publications, 4.92%
Nano Research	Nano Research, 3, 4.92% Nano Research 3 publications, 4.92%
Journal of Physics Condensed Matter	Journal of Physics Condensed Matter, 3, 4.92% Journal of Physics Condensed Matter 3 publications, 4.92%
Nano Letters	Nano Letters, 2, 3.28% Nano Letters 2 publications, 3.28%
Chemical Reviews	Chemical Reviews, 2, 3.28% Chemical Reviews 2 publications, 3.28%
Journal of Magnetism and Magnetic Materials	Journal of Magnetism and Magnetic Materials, 2, 3.28% Journal of Magnetism and Magnetic Materials 2 publications, 3.28%
ACS Nano	ACS Nano, 2, 3.28% ACS Nano 2 publications, 3.28%
Journal of Chemical Physics	Journal of Chemical Physics, 1, 1.64% Journal of Chemical Physics 1 publication, 1.64%
Indian Journal of Physics	Indian Journal of Physics, 1, 1.64% Indian Journal of Physics 1 publication, 1.64%
Nature	Nature, 1, 1.64% Nature 1 publication, 1.64%
Materials Today Nano	Materials Today Nano, 1, 1.64% Materials Today Nano 1 publication, 1.64%
Composites Part B: Engineering	Composites Part B: Engineering, 1, 1.64% Composites Part B: Engineering 1 publication, 1.64%
Nanotechnology	Nanotechnology, 1, 1.64% Nanotechnology 1 publication, 1.64%
Surface Science Reports	Surface Science Reports, 1, 1.64% Surface Science Reports 1 publication, 1.64%
Chemosphere	Chemosphere, 1, 1.64% Chemosphere 1 publication, 1.64%
Materials Today Advances	Materials Today Advances, 1, 1.64% Materials Today Advances 1 publication, 1.64%
Chemical Engineering Journal	Chemical Engineering Journal, 1, 1.64% Chemical Engineering Journal 1 publication, 1.64%
Journal of Electroanalytical Chemistry	Journal of Electroanalytical Chemistry, 1, 1.64% Journal of Electroanalytical Chemistry 1 publication, 1.64%
Advanced Quantum Technologies	Advanced Quantum Technologies, 1, 1.64% Advanced Quantum Technologies 1 publication, 1.64%
Advanced Science	Advanced Science, 1, 1.64% Advanced Science 1 publication, 1.64%
Advanced Materials	Advanced Materials, 1, 1.64% Advanced Materials 1 publication, 1.64%
Small	Small, 1, 1.64% Small 1 publication, 1.64%
Journal of Physical Chemistry C	Journal of Physical Chemistry C, 1, 1.64% Journal of Physical Chemistry C 1 publication, 1.64%
ACS Applied Electronic Materials	ACS Applied Electronic Materials, 1, 1.64% ACS Applied Electronic Materials 1 publication, 1.64%
Journal of Physical Chemistry A	Journal of Physical Chemistry A, 1, 1.64% Journal of Physical Chemistry A 1 publication, 1.64%
ACS Catalysis	ACS Catalysis, 1, 1.64% ACS Catalysis 1 publication, 1.64%
Chemical Society Reviews	Chemical Society Reviews, 1, 1.64% Chemical Society Reviews 1 publication, 1.64%
	1 2 3 4

Citations by publishers

	2 4 6 8 10 12 14 16
American Chemical Society (ACS)	American Chemical Society (ACS), 15, 24.59% American Chemical Society (ACS) 15 publications, 24.59%
Elsevier	Elsevier, 10, 16.39% Elsevier 10 publications, 16.39%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 8, 13.11% Royal Society of Chemistry (RSC) 8 publications, 13.11%
Springer Nature	Springer Nature, 6, 9.84% Springer Nature 6 publications, 9.84%
American Physical Society (APS)	American Physical Society (APS), 4, 6.56% American Physical Society (APS) 4 publications, 6.56%
IOP Publishing	IOP Publishing, 4, 6.56% IOP Publishing 4 publications, 6.56%
Wiley	Wiley, 4, 6.56% Wiley 4 publications, 6.56%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 3, 4.92% American Institute of Physics (AIP) 3 publications, 4.92%
Oxford University Press	Oxford University Press, 1, 1.64% Oxford University Press 1 publication, 1.64%
Chinese Physical Society	Chinese Physical Society, 1, 1.64% Chinese Physical Society 1 publication, 1.64%
The Electrochemical Society	The Electrochemical Society, 1, 1.64% The Electrochemical Society 1 publication, 1.64%
	2 4 6 8 10 12 14 16

We do not take into account publications that without a DOI.
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Karthikeyan J. et al. Which Transition Metal Atoms Can Be Embedded into Two-Dimensional Molybdenum Dichalcogenides and Add Magnetism? // Nano Letters. 2019. Vol. 19. No. 7. pp. 4581-4587.

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Karthikeyan J., Komsa H., Batzill M., Krasheninnikov A. V. Which Transition Metal Atoms Can Be Embedded into Two-Dimensional Molybdenum Dichalcogenides and Add Magnetism? // Nano Letters. 2019. Vol. 19. No. 7. pp. 4581-4587.

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