TY - JOUR

T1 - Outstanding thermal conductivity and mechanical properties in the direct gap semiconducting penta-NiN2 monolayer confirmed by first-principles

AU - Mortazavi, Bohayra

AU - Zhuang, Xiaoying

AU - Rabczuk, Timon

AU - Shapeev, Alexander V

N1 - Funding Information: B.M. and X.Z. appreciate the funding by the Deutsche Forschungsgemeinschaft under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453 ). B. M is greatly thankful to the VEGAS cluster at Bauhaus University of Weimar. A.V.S. is supported by the Russian Science Foundation (Grant No 18-13-00479 , https://rscf.ru/project/18-13-00479/ ).

PY - 2022/6

Y1 - 2022/6

N2 - Nickel diazenide NiN 2, 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 MN 2 (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 NiN 2, RhN 2, PtN 2 and PdN 2 nanosheets. Analysis of electronic band structures with the HSE06 functional confirms that the NiN 2, PtN 2 and PdN 2 monolayers are direct-gap semiconductors with band gaps of 1.10, 1.12 and 0.92 eV, respectively, whereas the RhN 2 monolayer shows a metallic nature. It is predicted that the NiN 2 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-MN 2 nanosheets.

AB - Nickel diazenide NiN 2, 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 MN 2 (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 NiN 2, RhN 2, PtN 2 and PdN 2 nanosheets. Analysis of electronic band structures with the HSE06 functional confirms that the NiN 2, PtN 2 and PdN 2 monolayers are direct-gap semiconductors with band gaps of 1.10, 1.12 and 0.92 eV, respectively, whereas the RhN 2 monolayer shows a metallic nature. It is predicted that the NiN 2 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-MN 2 nanosheets.

KW - 2D semiconductors

KW - Mechanical

KW - Metal polynitrides

KW - NiN

KW - Thermal conductivity

UR - http://www.scopus.com/inward/record.url?scp=85125620552&partnerID=8YFLogxK

U2 - 10.1016/j.physe.2022.115221

DO - 10.1016/j.physe.2022.115221

M3 - Article

VL - 140

JO - Physica E: Low-Dimensional Systems and Nanostructures

JF - Physica E: Low-Dimensional Systems and Nanostructures

SN - 1386-9477

M1 - 115221

ER -