Optical Properties of MoSe2 Monolayer Implanted with Ultra-Low-Energy Cr Ions

Minh N. Bui; Stefan Rost; Manuel Auge; Lanqing Zhou; Christoph Friedrich; Stefan Blügel; Silvan Kretschmer; Arkady V. Krasheninnikov; Kenji Watanabe; Takashi Taniguchi; Hans C. Hofsäss; Detlev Grützmacher; Beata E. Kardynał

doi:10.1021/acsami.3c05366

Optical Properties of MoSe₂ Monolayer Implanted with Ultra-Low-Energy Cr Ions

Minh N. Bui^*, Stefan Rost, Manuel Auge, Lanqing Zhou, Christoph Friedrich, Stefan Blügel, Silvan Kretschmer, Arkady V. Krasheninnikov, Kenji Watanabe, Takashi Taniguchi, Hans C. Hofsäss, Detlev Grützmacher, Beata E. Kardynał^*

^*Corresponding author for this work

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Abstract

This paper explores the optical properties of an exfoliated MoSe₂ monolayer implanted with Cr⁺ ions, accelerated to 25 eV. Photoluminescence of the implanted MoSe₂ reveals an emission line from Cr-related defects that is present only under weak electron doping. Unlike band-to-band transition, the Cr-introduced emission is characterized by nonzero activation energy, long lifetimes, and weak response to the magnetic field. To rationalize the experimental results and get insights into the atomic structure of the defects, we modeled the Cr-ion irradiation process using ab initio molecular dynamics simulations followed by the electronic structure calculations of the system with defects. The experimental and theoretical results suggest that the recombination of electrons on the acceptors, which could be introduced by the Cr implantation-induced defects, with the valence band holes is the most likely origin of the low-energy emission. Our results demonstrate the potential of low-energy ion implantation as a tool to tailor the properties of two-dimensional (2D) materials by doping.

Original language	English
Pages (from-to)	35321-35331
Number of pages	11
Journal	ACS Applied Materials and Interfaces
Volume	15
Issue number	29
Early online date	2023
DOIs	https://doi.org/10.1021/acsami.3c05366
Publication status	Published - 26 Jul 2023
MoE publication type	A1 Journal article-refereed

Keywords

density functional theory
molecular dynamics
MoSe
photoluminescence
transition-metal dichalcogenide monolayer
ultra-low-energy ion implantation
van der Waals heterostructure

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Optical Properties of MoSe2 Monolayer Implanted with Ultra-Low-Energy Cr IonsFinal published version, 3.42 MBLicence: CC BY

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Bui, M. N., Rost, S., Auge, M., Zhou, L., Friedrich, C., Blügel, S., Kretschmer, S., Krasheninnikov, A. V., Watanabe, K., Taniguchi, T., Hofsäss, H. C., Grützmacher, D., & Kardynał, B. E. (2023). Optical Properties of MoSe₂ Monolayer Implanted with Ultra-Low-Energy Cr Ions. ACS Applied Materials and Interfaces, 15(29), 35321-35331. https://doi.org/10.1021/acsami.3c05366

@article{048cb3241b6946b9ba416350a0fd4ff3,

title = "Optical Properties of MoSe2 Monolayer Implanted with Ultra-Low-Energy Cr Ions",

abstract = "This paper explores the optical properties of an exfoliated MoSe2 monolayer implanted with Cr+ ions, accelerated to 25 eV. Photoluminescence of the implanted MoSe2 reveals an emission line from Cr-related defects that is present only under weak electron doping. Unlike band-to-band transition, the Cr-introduced emission is characterized by nonzero activation energy, long lifetimes, and weak response to the magnetic field. To rationalize the experimental results and get insights into the atomic structure of the defects, we modeled the Cr-ion irradiation process using ab initio molecular dynamics simulations followed by the electronic structure calculations of the system with defects. The experimental and theoretical results suggest that the recombination of electrons on the acceptors, which could be introduced by the Cr implantation-induced defects, with the valence band holes is the most likely origin of the low-energy emission. Our results demonstrate the potential of low-energy ion implantation as a tool to tailor the properties of two-dimensional (2D) materials by doping.",

keywords = "density functional theory, molecular dynamics, MoSe, photoluminescence, transition-metal dichalcogenide monolayer, ultra-low-energy ion implantation, van der Waals heterostructure",

author = "Bui, {Minh N.} and Stefan Rost and Manuel Auge and Lanqing Zhou and Christoph Friedrich and Stefan Bl{\"u}gel and Silvan Kretschmer and Krasheninnikov, {Arkady V.} and Kenji Watanabe and Takashi Taniguchi and Hofs{\"a}ss, {Hans C.} and Detlev Gr{\"u}tzmacher and Kardyna{\l}, {Beata E.}",

note = "Funding Information: This project was supported by the “Integration of Molecular Components in Functional Macroscopic Systems” initiative of Volkswagen Foundation (grant numbers 93425, 93427, and 93428). The authors would like to thank the staff at the Helmholtz Nano Facility of Forschungszentrum J{\"u}lich for helping with substrate fabrication and Felix Junge (II. Institute of Physics, University of G{\"o}ttingen, G{\"o}ttingen, Germany) for organizing the RBS data, and the authors acknowledge the usage of VESTA software for producing the graphics and the computing time granted through JARA-HPC on the supercomputer JURECA at Forschungszentrum J{\"u}lich. A.V.K. acknowledges funding from the German Research Foundation (DFG), project KR 4866/8-1, and the collaborative research center “Chemistry of Synthetic 2D Materials” SFB-1415-417590517. Generous grants of computer time from the Technical University of Dresden computing cluster (TAURUS) and the High Performance Computing Center (HLRS) in Stuttgart, Germany, are gratefully appreciated. K.W. and T.T. acknowledge support from the JSPS KAKENHI (grant numbers 19H05790 and 20H00354). Funding Information: Volkswagen Foundation: “Integration of Molecular Components in Functional Macroscopic Systems” initiative, grant numbers 93425, 93427, and 93428. German Research Foundation (DFG): project KR 4866/8-1, and the collaborative research center “Chemistry of Synthetic 2D Materials” SFB-1415-417590517. Japan Society for the Promotion of Science (JSPS): Grants-in-Aid for Scientific Research (KAKENHI), grant numbers 19H05790 and 20H00354. Publisher Copyright: {\textcopyright} 2023 The Authors. Published by American Chemical Society.",

year = "2023",

month = jul,

day = "26",

doi = "10.1021/acsami.3c05366",

language = "English",

volume = "15",

pages = "35321--35331",

journal = "ACS Applied Materials and Interfaces",

issn = "1944-8244",

publisher = "American Chemical Society",

number = "29",

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TY - JOUR

T1 - Optical Properties of MoSe2 Monolayer Implanted with Ultra-Low-Energy Cr Ions

AU - Bui, Minh N.

AU - Rost, Stefan

AU - Auge, Manuel

AU - Zhou, Lanqing

AU - Friedrich, Christoph

AU - Blügel, Stefan

AU - Kretschmer, Silvan

AU - Krasheninnikov, Arkady V.

AU - Watanabe, Kenji

AU - Taniguchi, Takashi

AU - Hofsäss, Hans C.

AU - Grützmacher, Detlev

AU - Kardynał, Beata E.

N1 - Funding Information: This project was supported by the “Integration of Molecular Components in Functional Macroscopic Systems” initiative of Volkswagen Foundation (grant numbers 93425, 93427, and 93428). The authors would like to thank the staff at the Helmholtz Nano Facility of Forschungszentrum Jülich for helping with substrate fabrication and Felix Junge (II. Institute of Physics, University of Göttingen, Göttingen, Germany) for organizing the RBS data, and the authors acknowledge the usage of VESTA software for producing the graphics and the computing time granted through JARA-HPC on the supercomputer JURECA at Forschungszentrum Jülich. A.V.K. acknowledges funding from the German Research Foundation (DFG), project KR 4866/8-1, and the collaborative research center “Chemistry of Synthetic 2D Materials” SFB-1415-417590517. Generous grants of computer time from the Technical University of Dresden computing cluster (TAURUS) and the High Performance Computing Center (HLRS) in Stuttgart, Germany, are gratefully appreciated. K.W. and T.T. acknowledge support from the JSPS KAKENHI (grant numbers 19H05790 and 20H00354). Funding Information: Volkswagen Foundation: “Integration of Molecular Components in Functional Macroscopic Systems” initiative, grant numbers 93425, 93427, and 93428. German Research Foundation (DFG): project KR 4866/8-1, and the collaborative research center “Chemistry of Synthetic 2D Materials” SFB-1415-417590517. Japan Society for the Promotion of Science (JSPS): Grants-in-Aid for Scientific Research (KAKENHI), grant numbers 19H05790 and 20H00354. Publisher Copyright: © 2023 The Authors. Published by American Chemical Society.

PY - 2023/7/26

Y1 - 2023/7/26

N2 - This paper explores the optical properties of an exfoliated MoSe2 monolayer implanted with Cr+ ions, accelerated to 25 eV. Photoluminescence of the implanted MoSe2 reveals an emission line from Cr-related defects that is present only under weak electron doping. Unlike band-to-band transition, the Cr-introduced emission is characterized by nonzero activation energy, long lifetimes, and weak response to the magnetic field. To rationalize the experimental results and get insights into the atomic structure of the defects, we modeled the Cr-ion irradiation process using ab initio molecular dynamics simulations followed by the electronic structure calculations of the system with defects. The experimental and theoretical results suggest that the recombination of electrons on the acceptors, which could be introduced by the Cr implantation-induced defects, with the valence band holes is the most likely origin of the low-energy emission. Our results demonstrate the potential of low-energy ion implantation as a tool to tailor the properties of two-dimensional (2D) materials by doping.

AB - This paper explores the optical properties of an exfoliated MoSe2 monolayer implanted with Cr+ ions, accelerated to 25 eV. Photoluminescence of the implanted MoSe2 reveals an emission line from Cr-related defects that is present only under weak electron doping. Unlike band-to-band transition, the Cr-introduced emission is characterized by nonzero activation energy, long lifetimes, and weak response to the magnetic field. To rationalize the experimental results and get insights into the atomic structure of the defects, we modeled the Cr-ion irradiation process using ab initio molecular dynamics simulations followed by the electronic structure calculations of the system with defects. The experimental and theoretical results suggest that the recombination of electrons on the acceptors, which could be introduced by the Cr implantation-induced defects, with the valence band holes is the most likely origin of the low-energy emission. Our results demonstrate the potential of low-energy ion implantation as a tool to tailor the properties of two-dimensional (2D) materials by doping.

KW - density functional theory

KW - molecular dynamics

KW - MoSe

KW - photoluminescence

KW - transition-metal dichalcogenide monolayer

KW - ultra-low-energy ion implantation

KW - van der Waals heterostructure

UR - http://www.scopus.com/inward/record.url?scp=85165906658&partnerID=8YFLogxK

U2 - 10.1021/acsami.3c05366

DO - 10.1021/acsami.3c05366

M3 - Article

C2 - 37432886

AN - SCOPUS:85165906658

SN - 1944-8244

VL - 15

SP - 35321

EP - 35331

JO - ACS Applied Materials and Interfaces

JF - ACS Applied Materials and Interfaces

IS - 29

ER -

Optical Properties of MoSe₂ Monolayer Implanted with Ultra-Low-Energy Cr Ions

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