Atomic-Scale Dynamic Mechanisms of Embedded MoS2 Wires

Gyeong Hee Ryu; Gang Seob Jung; Jamie H. Warner

doi:10.1021/acsnano.4c11656

Atomic-Scale Dynamic Mechanisms of Embedded MoS₂ Wires

Gyeong Hee Ryu, Gang Seob Jung, Jamie H. Warner

Computational Chemistry and Nanomaterial

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

1 Scopus citations

Abstract

Nanowires composed of a 1:1 stoichiometry of transition metals and chalcogen ions can be fabricated from two-dimensional transition metal dichalcogenides (TMDs) by using electron beam irradiation. Wires fabricated through in situ experiments can be geometrically connected to TMD sheets in various ways, and their physical properties can vary accordingly. Understanding the structural transformation caused by electron beams is critical for designing wire-sheet structures for nanoelectronics. In this study, we report the behavior of nanowires formed inside a monolayer MoS₂ sheet by combining phase-contrast images and large-scale atomistic modeling. We investigate the effect of vacancies on the dynamic evolution of wires, such as rotations with different edge structures and breaking, by considering the interactions between MoS wires and MoS₂ nanosheets. The obtained insights can be applied to other monolayer TMDs to guide the behavior of TMD wires and fabricate favorable geometries for various applications.

Original language	English
Pages (from-to)	33152-33158
Number of pages	7
Journal	ACS Nano
Volume	18
Issue number	48
DOIs	https://doi.org/10.1021/acsnano.4c11656
State	Published - Dec 3 2024

Funding

This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (nos. RS-2023-00277414 and RS-2024-00405962). G.S.J. acknowledges support by the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory (Eugene P. Wigner Fellowship) and CADES for computing resources. This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ). Acknowledgments

Keywords

DFT
MoS nanosheets
MoS wire
Molecular Dynamics
TEM
vacancy

Access to Document

10.1021/acsnano.4c11656

Cite this

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title = "Atomic-Scale Dynamic Mechanisms of Embedded MoS2 Wires",

abstract = "Nanowires composed of a 1:1 stoichiometry of transition metals and chalcogen ions can be fabricated from two-dimensional transition metal dichalcogenides (TMDs) by using electron beam irradiation. Wires fabricated through in situ experiments can be geometrically connected to TMD sheets in various ways, and their physical properties can vary accordingly. Understanding the structural transformation caused by electron beams is critical for designing wire-sheet structures for nanoelectronics. In this study, we report the behavior of nanowires formed inside a monolayer MoS2 sheet by combining phase-contrast images and large-scale atomistic modeling. We investigate the effect of vacancies on the dynamic evolution of wires, such as rotations with different edge structures and breaking, by considering the interactions between MoS wires and MoS2 nanosheets. The obtained insights can be applied to other monolayer TMDs to guide the behavior of TMD wires and fabricate favorable geometries for various applications.",

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AB - Nanowires composed of a 1:1 stoichiometry of transition metals and chalcogen ions can be fabricated from two-dimensional transition metal dichalcogenides (TMDs) by using electron beam irradiation. Wires fabricated through in situ experiments can be geometrically connected to TMD sheets in various ways, and their physical properties can vary accordingly. Understanding the structural transformation caused by electron beams is critical for designing wire-sheet structures for nanoelectronics. In this study, we report the behavior of nanowires formed inside a monolayer MoS2 sheet by combining phase-contrast images and large-scale atomistic modeling. We investigate the effect of vacancies on the dynamic evolution of wires, such as rotations with different edge structures and breaking, by considering the interactions between MoS wires and MoS2 nanosheets. The obtained insights can be applied to other monolayer TMDs to guide the behavior of TMD wires and fabricate favorable geometries for various applications.

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