Outstanding thermal conductivity and mechanical properties in the direct gap semiconducting penta-NiN2 monolayer confirmed by first-principles

Bohayra Mortazavi, Xiaoying Zhuang, Timon Rabczuk, Alexander V. Shapeev

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Nickel diazenide NiN2, is a novel layered material with a pentagonal atomic arrangement, which has been very recently synthesized under high pressure (ACS Nano 15 (2021), 13,539). As a novel class of nitrogen-rich two-dimensional (2D) materials, we herein employ theoretical calculations to examine the stability of the MN2 (M = Be, Mg, Ag, Au, Fe, Ir, Rh, Ni, Cu, Co, Pd, Pt) monolayers with the pentagonal atomic arrangement. The dynamical stability and lattice thermal conductivities are examined on the basis of machine-learning interatomic potentials. The obtained results confirm the desirable stability of the NiN2, RhN2, PtN2 and PdN2 nanosheets. Analysis of electronic band structures with the HSE06 functional confirms that the NiN2, PtN2 and PdN2 monolayers are direct-gap semiconductors with band gaps of 1.10, 1.12 and 0.92 eV, respectively, whereas the RhN2 monolayer shows a metallic nature. It is predicted that the NiN2 nanosheet can exhibit a remarkably high elastic modulus, tensile strength and room temperature lattice thermal conductivity of 554 GPa, 33.1 GPa and ∼610 W/mK, respectively. The obtained first-principles results provide an extensive vision concerning the stability and outstanding physical properties of the penta-MN2 nanosheets.

Original languageEnglish
Article number115221
JournalPhysica E: Low-Dimensional Systems and Nanostructures
Volume140
DOIs
Publication statusPublished - Jun 2022

Keywords

  • 2D semiconductors
  • Mechanical
  • Metal polynitrides
  • NiN
  • Thermal conductivity

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