BP_5 Monolayer with Multiferroicity and Negative Poisson's Ratio: A Prediction by Global Optimization Method

Abstract

Based on variable components global optimization algorithm, we predict a stable two-dimensional (2D) phase of boron phosphide with 1:5 stoichiometry, i.e. boron pentaphosphide (BP_5) monolayer, which has a lower formation energy than that of the commonly believed graphitic phase (g-BP). BP_5 monolayer is a multiferroic material with coupled ferroelasticity and ferroelectricity. The predicted reversible strain is up to 41.41%, which is the largest 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 326.0 pC/m occurs in BP_5. Moreover, the recently hunted negative Poisson's ratio property, is also observed in BP_5. As an indirect semiconductor with a band gap of 1.34 eV, BP_5 displays outstanding optical and electronic properties, for instance strongly anisotropic visible-light absorption and high carrier mobility. The rich and extraordinary properties of BP_5 make it a potential nanomaterial for designing electromechanical or optoelectronic devices, such as nonvolatile memory with conveniently readable/writeable capability. Finally, we demonstrate that AlN (010) surface could be a suitable substrate for epitaxy growth of BP_5 monolayer.

References in corpus (11)

• Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• CALYPSO: a method for crystal structure prediction
• Semiconducting Black Phosphorus: Synthesis, Transport Properties and Electronic Applications
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Superior mechanical flexibility of phosphorene and few-layer black phosphorus
• Negative Poisson's Ratio in Single-Layer Black Phosphorus
• Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions
• Auxetic Black Phosphorus: A 2D Material with Negative Poisson's Ratio
• Negative Poisson's Ratio in Single-Layer Graphene Ribbons
• High Electron Mobility and Large Magnetoresistance in the Half-Heusler Semimetal LuPtBi

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