A Stillinger-Weber Potential for Single-Layer Black Phosphorus, and the Importance of Cross-Pucker Interactions for Negative Poisson's Ratio and Edge Stress-Induced Bending

Abstract

The distinguishing structural feature of single-layer black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger-Weber potential for single-layer black phosphorus. In doing so, we reveal the importance of a cross-pucker interaction term in capturing its unique mechanical properties, such as a negative Poisson's ratio. In particular, we show that the cross-pucker interaction enables the pucker to act as a re-entrant hinge, which expands in the lateral direction when it is stretched in the longitudinal direction. As a consequence, single-layer black phosphorus has a negative Poisson's ratio in the direction perpendicular to the atomic plane. As an additional demonstration of the impact of the cross-pucker interaction, we show that it is also the key factor that enables capturing of the edge stress-induced bending of single-layer black phosphorus that has been reported in ab initio calculations.

Nanoscale, published

References in corpus (15)

• The electronic properties of graphene
• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Rediscovering Black Phosphorus: A Unique Anisotropic 2D Material for Optoelectronics and Electronics
• Tunable Band Gap and Anisotropic Optical Response in Few-layer Black Phosphorus
• Strain-induced gap modification in black phosphorus
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Semiconducting layered blue phosphorus: A computational study
• Negative Poisson's Ratio in Single-Layer Black Phosphorus
• Tunable optical properties of multilayers black phosphorus thin films
• Phosphorene nanoribbons, nanotubes and van der Waals multilayers
• Effect of van der Waals interactions on the structural and elastic properties of black phosphorus
• Mechanical Properties of Single-Layer Black Phosphorus
• Excess energy and deformation along free edges of graphene nanoribbons

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• Out-of-plane structural flexibility of phosphorene
• Elastic Bending Modulus for Single-Layer Black Phosphorus
• Strength and Stability Analysis of a Single Walled Black Phosphorus Tube under Axial Compression
• Self-assembled chiral phosphorus nanotubes from phosphorene: a molecular dynamics study
• Mechanical behavior of composite double wall nanotubes from carbon and phosphorous
• Thermal stability of a free nanotube from single-layer black phosphorus
• Thermodynamic stability and vibrational anharmonicity of black phosphorene-beyond quasi-harmonic analysis
• Electric field modulation on negative Poisson's ratio of Two-dimensional arsenic and antimony monolayers by first-principles calculation