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J. N. Coleman, M. Lotya, A. O’neill, S. D. Bergin, P. J. King, U. Khan, K. Young, A. Gaucher, S. De, R. J. Smith, I. V. Shvets, S. K. Arora, G. Stanton, H.-Y. Kim, K. Lee, G. T. Kim, G. S. Duesberg, T. Hallam, J. J. Boland, J. J. Wang, J. F. Donegan, J. C. Grunlan, G. Moriarty, A. Shmeliov, R. J. Nicholls, J. M. Perkins, E. M. Grieveson, K. Theuwissen, D. W. Mccomb, P. D. Nellist and V. Nicolosi, “Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials,” Science Magazine, Vol. 331, No

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• TITLE: A First Principles Investigation of the Mechanical Properties of g-TlN

  AUTHORS: Qing Peng, Chao Liang, Wei Ji, Suvranu De

  KEYWORDS: g-TlN; Mechanical Properties; High Order Elastic Constants; Density Functional Theory; 2D Materials

  JOURNAL NAME: Modeling and Numerical Simulation of Material Science, Vol.2 No.4, October 22, 2012

  ABSTRACT: We investigate the structure and mechanical properties of proposed graphene-like hexagonal thallium nitride monolayer (g-TlN) using first-principles calculations based on density-functional theory. Compared to graphene-like hexagonal boron nitride monolayer (g-BN), g-TlN is much softer, with 12% in-plane stiffness, 25%, 22%, and 20% ultimate strengths in armchair, zigzag, and biaxial strains respectively. However, g-TlN has a larger Poisson’s ratio, 0.69, about 3.1 times that of g-BN. It was found that the g-TlN also sustains much smaller strains before rupture. We obtained the second, third, fourth, and fifth order elastic constants for a rigorous continuum description of the elastic response of g-TlN. The second order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure while the Poisson’s ratio monotonically decreases with increasing pressure.