Low-compressibility and hard material carbon nitride imide C{sub 2}N{sub 2}(NH): First principles calculations

Journal Article · Tue Mar 15 00:00:00 EDT 2011 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2011.01.004· OSTI ID:21496547

Haiyan, Yan ^[1]; Baobing, Zheng ^[2]; Ping, Guo ^[3]

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1. Department of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013 (China)
2. Nonlinear Research Institute, Baoji University of Arts and Sciences, Baoji 721007 (China)
3. Department of Physics, Northwest University, Xi'an 710069 (China)

First principles calculations are performed to investigate the structural, mechanical, and electronic properties of C{sub 2}N{sub 2}(NH). Our calculated lattice parameters are in good agreement with the experimental data and previous theoretical values. Orthorhombic C{sub 2}N{sub 2}(NH) phase is found to be mechanically stable at an ambient pressure. Based on the calculated bulk modulus and shear modulus of polycrystalline aggregate, C{sub 2}N{sub 2}(NH) can be regarded as a potential candidate of ultra-incompressible and hard material. Furthermore, the elastic anisotropy and Debye temperatures are also discussed by investigating the elastic constants and moduli. Density of states and electronic localization function analysis show that the strong C-N covalent bond in CN{sub 4} tetrahedron is the main driving force for the high bulk and shear moduli as well as small Poisson's ratio of C{sub 2}N{sub 2}(NH). -- Graphical abstract: Contours of electronic localization function (ELF) of C{sub 2}N{sub 2}(NH) on the: (0 0 1) plane (a), (1 0 0) plane (b), an ELF of Si{sub 2}N{sub 2}(NH) on the: (0 0 1) plane (c) and (1 0 0) plane (d). Display Omitted Research highlights: The structural, mechanical, and electronic properties of C{sub 2}N{sub 2}(NH) have been studied. C{sub 2}N{sub 2}(NH) is a potential low compressible and hard material. Both C{sub 2}N{sub 2}(NH) and Si{sub 2}N{sub 2}(NH) are found to have insulating feature with large band gaps. The strong covalent C-N bonding in CN{sub 4} tetrahedrons play a key role in the incompressibility and hardness of C{sub 2}N{sub 2}(NH). The chemical bonding in these two solids is a complex mixture of covalent and ionic characters.

• OSTI ID: 21496547
• Journal Information: Journal of Solid State Chemistry, Vol. 184, Issue 3; Other Information: DOI: 10.1016/j.jssc.2011.01.004; PII: S0022-4596(11)00005-3; Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ANISOTROPY
CARBON NITRIDES
CHEMICAL BONDS
COMPRESSIBILITY
DEBYE TEMPERATURE
HARDNESS
IMIDES
LATTICE PARAMETERS
ORTHORHOMBIC LATTICES
POLYCRYSTALS
SHEAR
CARBON COMPOUNDS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTALS
MECHANICAL PROPERTIES
NITRIDES
NITROGEN COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
PNICTIDES