BP5 monolayer with multiferroicity and negative Poisson's ratio: a prediction by global optimization method

Based on global optimization Cuttlefish algorithm, we predict a stable two-dimensional (2D) phase of boron phosphide with 1:5 stoichiometry, i.e. boron pentaphosphide (BP5) monolayer, which has a lower formation energy than that of the commonly believed graphitic phase (g-BP). BP5 monolayer is a mul...

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Bibliographic Details
Published in:2d materials 2017-12, Vol.4 (4)
Main Authors: Wang, Haidi, Li, Xingxing, Sun, Jiuyu, Liu, Zhao, Yang, Jinlong
Format: Article
Language:English
Subjects:
boron phosphide
global optimization
multiferroicity
nanomaterial
negative Poisson's ratio
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Summary:Based on global optimization Cuttlefish algorithm, we predict a stable two-dimensional (2D) phase of boron phosphide with 1:5 stoichiometry, i.e. boron pentaphosphide (BP5) monolayer, which has a lower formation energy than that of the commonly believed graphitic phase (g-BP). BP5 monolayer is a multiferroic material with coupled ferroelasticity and ferroelectricity. The predicted reversible strain is up to 41.41%, which is the largest one among all reported ferroelastic materials. Due to the non-centrosymmetric structure and electronegativity differences between boron and phosphorus atoms, an in-plane spontaneous polarization of 1.63  ×  10−10 C m−1 occurs in BP5. Moreover, the recently hunted negative Poisson's ratio property, is also observed in BP5. As an indirect semiconductor with a band gap of 1.34 eV, BP5 displays outstanding optical and electronic properties, for instance strongly anisotropic visible-light absorption and high carrier mobility. Finally, we demonstrate that AlN (0 1 0) surface could be a suitable substrate for epitaxy growth of BP5 monolayer. Due to the rich and extraordinary properties of BP5, it's considered to be a potential nanomaterial for designing electromechanical or optoelectronic devices, such as nonvolatile memory with conveniently readable/writeable capability.
ISSN:2053-1583
DOI:10.1088/2053-1583/aa8abd