Auxetic two-dimensional transition metal selenides and halides

Pan, Jinbo; Zhang, Yan-Fang; Zhang, Jingda; Banjade, Huta; Yu, Jie; Yu, Liping; Du, Shixuan; Ruzsinszky, Adrienn; Hu, Zhenpeng; Yan, Qimin

doi:10.1038/s41524-020-00424-1

Title: Auxetic two-dimensional transition metal selenides and halides

Abstract

Abstract Auxetic two-dimensional (2D) materials provide a promising platform for biomedicine, sensors, and many other applications at the nanoscale. In this work, utilizing a hypothesis-based data-driven approache, we identify multiple materials with remarkable in-plane auxetic behavior in a family of buckled monolayer 2D materials. These materials are transition metal selenides and transition metal halides with the stoichiometry MX (M = V, Cr, Mn, Fe, Co, Cu, Zn, Ag, and X = Se, Cl, Br, I). First-principles calculations reveal that the desirable auxetic behavior of these 2D compounds originates from the interplay between the buckled 2D structure and the weak metal–metal interaction determined by their electronic structures. We observe that the Poisson’s ratio is sensitive to magnetic order and the amount of uniaxial stress applied. A transition from positive Poisson’s ratio (PPR) to negative Poisson’s ratio (NPR) for a subgroup of MX compounds under large uniaxial stress is predicted. The work provides a guideline for the future design of 2D auxetic materials at the nanoscale.

Authors:

Pan, Jinbo; Zhang, Yan-Fang; Zhang, Jingda; Banjade, Huta; Yu, Jie; Yu, Liping; Du, Shixuan; Ruzsinszky, Adrienn;

;

Publication Date:: Wed Oct 14 00:00:00 EDT 2020

Research Org.:: Univ. of Maine, Orono, ME (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1766365

Alternate Identifier(s):: OSTI ID: 1773799

Grant/Contract Number:: SC0012575; SC0021127; AC02-05CH11231

Resource Type:: Published Article

Journal Name:: npj Computational Materials

Additional Journal Information:: Journal Name: npj Computational Materials Journal Volume: 6 Journal Issue: 1; Journal ID: ISSN 2057-3960

Publisher:: Nature Publishing Group

Country of Publication:: United Kingdom

Language:: English

Subject:: 36 MATERIALS SCIENCE; 2d materials; computational materials design

Citation Formats


                    Pan, Jinbo, Zhang, Yan-Fang, Zhang, Jingda, Banjade, Huta, Yu, Jie, Yu, Liping, Du, Shixuan, Ruzsinszky, Adrienn, Hu, Zhenpeng, and Yan, Qimin. Auxetic two-dimensional transition metal selenides and halides.  United Kingdom: N. p., 2020. 
Web.  doi:10.1038/s41524-020-00424-1.

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                    Pan, Jinbo, Zhang, Yan-Fang, Zhang, Jingda, Banjade, Huta, Yu, Jie, Yu, Liping, Du, Shixuan, Ruzsinszky, Adrienn, Hu, Zhenpeng, & Yan, Qimin. Auxetic two-dimensional transition metal selenides and halides.  United Kingdom.  https://doi.org/10.1038/s41524-020-00424-1

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                    Pan, Jinbo, Zhang, Yan-Fang, Zhang, Jingda, Banjade, Huta, Yu, Jie, Yu, Liping, Du, Shixuan, Ruzsinszky, Adrienn, Hu, Zhenpeng, and Yan, Qimin. Wed .  
"Auxetic two-dimensional transition metal selenides and halides".  United Kingdom.  https://doi.org/10.1038/s41524-020-00424-1.

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@article{osti_1766365,

  title        = {Auxetic two-dimensional transition metal selenides and halides},

  author       = {Pan, Jinbo and Zhang, Yan-Fang and Zhang, Jingda and Banjade, Huta and Yu, Jie and Yu, Liping and Du, Shixuan and Ruzsinszky, Adrienn and Hu, Zhenpeng and Yan, Qimin},

  abstractNote = {Abstract Auxetic two-dimensional (2D) materials provide a promising platform for biomedicine, sensors, and many other applications at the nanoscale. In this work, utilizing a hypothesis-based data-driven approache, we identify multiple materials with remarkable in-plane auxetic behavior in a family of buckled monolayer 2D materials. These materials are transition metal selenides and transition metal halides with the stoichiometry MX (M = V, Cr, Mn, Fe, Co, Cu, Zn, Ag, and X = Se, Cl, Br, I). First-principles calculations reveal that the desirable auxetic behavior of these 2D compounds originates from the interplay between the buckled 2D structure and the weak metal–metal interaction determined by their electronic structures. We observe that the Poisson’s ratio is sensitive to magnetic order and the amount of uniaxial stress applied. A transition from positive Poisson’s ratio (PPR) to negative Poisson’s ratio (NPR) for a subgroup of MX compounds under large uniaxial stress is predicted. The work provides a guideline for the future design of 2D auxetic materials at the nanoscale.},

  doi          = {10.1038/s41524-020-00424-1},

  journal      = {npj Computational Materials},

  number       = 1,

  volume       = 6,

  place        = {United Kingdom},

  year         = {Wed Oct 14 00:00:00 EDT 2020},

  month        = {Wed Oct 14 00:00:00 EDT 2020}

}

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Title: Auxetic two-dimensional transition metal selenides and halides

Abstract

Citation Formats

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High-pressure polymorphism of the copper(I) halides: A neutron-diffraction study to ∼10 GPa
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