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Title: Three-dimensional auxetic properties in group V–VI binary monolayer crystals X 3 M 2 (X = S, Se; M = N, P, As)

The mechanical behaviors of a series of two-dimensional (2-D) crystals X 3 M 2 (X = S, Se; M = N, P, As) are explored through density functional theory (DFT) calculations.
Authors:
ORCiD logo [1] ;  [2] ;  [2] ; ORCiD logo [3] ; ORCiD logo [4] ;  [3]
  1. International Center for Applied Mechanics, State Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace, Xi’an Jiaotong University, Xi’an 710049, China
  2. Center for Advanced Materials for Energy and Environment, Department of Earth and Environmental Engineering, Columbia University, New York, USA
  3. Center for Advanced Materials for Energy and Environment, Department of Earth and Environmental Engineering, Columbia University, New York, USA, School of Chemical Engineering, Northwest University, Xi’an 710069
  4. State Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace, Xi'an Jiaotong University, Xi'an 710049, China
Publication Date:
Grant/Contract Number:
AR0000396
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1485334

Chen, Yan, Liao, Xiangbiao, Shi, Xiaoyang, Xiao, Hang, Liu, Yilun, and Chen, Xi. Three-dimensional auxetic properties in group V–VI binary monolayer crystals X 3 M 2 (X = S, Se; M = N, P, As). United Kingdom: N. p., Web. doi:10.1039/C8CP05260C.
Chen, Yan, Liao, Xiangbiao, Shi, Xiaoyang, Xiao, Hang, Liu, Yilun, & Chen, Xi. Three-dimensional auxetic properties in group V–VI binary monolayer crystals X 3 M 2 (X = S, Se; M = N, P, As). United Kingdom. doi:10.1039/C8CP05260C.
Chen, Yan, Liao, Xiangbiao, Shi, Xiaoyang, Xiao, Hang, Liu, Yilun, and Chen, Xi. 2019. "Three-dimensional auxetic properties in group V–VI binary monolayer crystals X 3 M 2 (X = S, Se; M = N, P, As)". United Kingdom. doi:10.1039/C8CP05260C.
@article{osti_1485334,
title = {Three-dimensional auxetic properties in group V–VI binary monolayer crystals X 3 M 2 (X = S, Se; M = N, P, As)},
author = {Chen, Yan and Liao, Xiangbiao and Shi, Xiaoyang and Xiao, Hang and Liu, Yilun and Chen, Xi},
abstractNote = {The mechanical behaviors of a series of two-dimensional (2-D) crystals X 3 M 2 (X = S, Se; M = N, P, As) are explored through density functional theory (DFT) calculations.},
doi = {10.1039/C8CP05260C},
journal = {Physical Chemistry Chemical Physics},
number = ,
volume = ,
place = {United Kingdom},
year = {2019},
month = {1}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials
journal, February 2011

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
journal, November 2012
  • Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras
  • Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712
  • DOI: 10.1038/nnano.2012.193

25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials
journal, December 2013
  • Naguib, Michael; Mochalin, Vadym N.; Barsoum, Michel W.
  • Advanced Materials, Vol. 26, Issue 7, p. 992-1005
  • DOI: 10.1002/adma.201304138

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006
  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495