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Theoretical discovery of novel two-dimensional VA-N binary compounds with auxiticity

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Abstract

Auxetic materials, which possess a negative Poisson's ratio (NPR), have been a hot topic in materials science research. Through atomistic simulations, we theoretically rediscover a few novel two-dimensional (2D) VA-nitride (VA-N) binary compounds with δ-phosphorene-like structures. The structures in the δ-phase (except for δ-PN) exhibit better stability in terms of energy, thermodynamics, and mechanics with respect to their counterparts in the α- and β-phases. The structures in the δ-phase show semiconducting behaviors with direct band gaps falling in the visible light region. Interestingly, most structures in the α- and δ-phases (except for δ-BiN) exhibit large in-plane NPRs and excellent mechanical properties. The maximum NPR occurs along the zigzag (x) direction for the δ-phases and along the diagonal direction for the α-phases. Particularly, for α- and δ-SbN, the NPRs are −0.628 and −0.296, respectively. δ-SbN can sustain tensile strains of up to 22% and 35% with maximum stresses of 12.1 and 9.8 GPa in the zigzag and armchair directions, respectively. In addition, the transverse response can reach up to 6.6% at a strain of ∼18% along the armchair (y) direction for δ-SbN, which is considerably higher than those of other 2D auxetic materials. Our results reveal that 2D VA-N binary compounds have potential applications in designing 2D electromechanical and optoelectronic devices.

Graphical abstract: Theoretical discovery of novel two-dimensional VA-N binary compounds with auxiticity

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Publication details

The article was received on 01 Jul 2018, accepted on 06 Aug 2018 and first published on 06 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP04158J
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Theoretical discovery of novel two-dimensional VA-N binary compounds with auxiticity

    W. Xiao, G. Xiao, Q. Rong and L. Wang, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP04158J

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