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Research Article
Rodrigo Ponce Perez
Centro de Nanociencias y Nanotecnología,Universidad Nacional Autónoma de México
Corresponding Author
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In this work, we demonstrate, through first-principles calculations, the existence of a new family of copper-based MXenes. These add up new structures to the previously reported universe and span the interest of such 2D materials for applications in heterogeneous catalysis, ion-based batteries, sensors, biomedical applications, and so on. First, we propose the MXene-like structures: Cu2N, Cu2C, and Cu2O. Phonon spectra calculations confirmed their dynamical stability by showing just positive frequencies all through the 2D Brillouin zone. The new MXenes family displays metallic characteristics, mainly induced by the Cu-3d orbitals. Bader charge analysis and charge density differences depict bonds with ionic character in which Cu is positively charged, and the non-metal atom gets an anionic character. Our results lay the foundations for the experimental realization of a new MXenes family.
Keywords
first-principles calculations, 2D materials, 2D Brillouin zone, anionic character
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No competing interests reported.
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CURRENT STATUS: Under Review
Version 1
Posted 23 Mar, 2021
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Editorial decision: Major revision
On 29 Mar, 2021
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Received 19 Mar, 2021
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On 18 Mar, 2021
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On 17 Mar, 2021
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Invitations sent on 16 Mar, 2021
Editor assigned
On 16 Mar, 2021
Editor invited
On 16 Mar, 2021
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On 16 Mar, 2021
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This preprint is under consideration at Scientific Reports. A preprint is a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Learn more about In Review
Research Article
Rodrigo Ponce Perez
Centro de Nanociencias y Nanotecnología,Universidad Nacional Autónoma de México
Corresponding Author
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
Peer Review Timeline
CURRENT STATUS: Under Review
Version 1
Posted 23 Mar, 2021
No community comments so far
Editorial decision: Major revision
On 29 Mar, 2021
Reviews received
Received 19 Mar, 2021
Reviewers agreed
On 18 Mar, 2021
Reviewers agreed
On 17 Mar, 2021
Reviewers invited
Invitations sent on 16 Mar, 2021
Editor assigned
On 16 Mar, 2021
Editor invited
On 16 Mar, 2021
Submission checks complete
On 16 Mar, 2021
First submitted
On 15 Mar, 2021
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
Subject Areas
Nanoscience
License:
This work is licensed under a CC BY 4.0 License. Read Full License
In this work, we demonstrate, through first-principles calculations, the existence of a new family of copper-based MXenes. These add up new structures to the previously reported universe and span the interest of such 2D materials for applications in heterogeneous catalysis, ion-based batteries, sensors, biomedical applications, and so on. First, we propose the MXene-like structures: Cu2N, Cu2C, and Cu2O. Phonon spectra calculations confirmed their dynamical stability by showing just positive frequencies all through the 2D Brillouin zone. The new MXenes family displays metallic characteristics, mainly induced by the Cu-3d orbitals. Bader charge analysis and charge density differences depict bonds with ionic character in which Cu is positively charged, and the non-metal atom gets an anionic character. Our results lay the foundations for the experimental realization of a new MXenes family.
Figure 1
Figure 2
Figure 3
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