A Stillinger-Weber potential for single-layered black phosphorus, and the importance of cross-pucker interactions for a negative Poisson's ratio and edge stress-induced bending

Nanoscale
Jin-Wu JiangHarold S Park

Abstract

The distinguishing structural feature of single-layered 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-layered 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-layered 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 the edge stress-induced bending of single-layered black phosphorus that has been reported in ab initio calculations.

References

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Citations

Feb 24, 2016·Nanoscale·Ning LiuXianqiao Wang
Jun 21, 2016·The Journal of Physical Chemistry Letters·Jige ChenYi Gao
Dec 16, 2016·The Journal of Physical Chemistry Letters·Xianghong NiuJinlan Wang
Apr 13, 2017·Physical Chemistry Chemical Physics : PCCP·Kun CaiQing-Hua Qin
Jan 24, 2017·Angewandte Chemie·Rui GusmãoMartin Pumera
Jun 13, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Andrew Cupo, Vincent Meunier
Apr 30, 2016·Nanotechnology·Kun CaiQing-Hua Qin
Nov 14, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·A R Setoodeh, H Farahmand
Aug 24, 2017·Physical Chemistry Chemical Physics : PCCP·Kun CaiQing-Hua Qin
Jan 12, 2019·Physical Chemistry Chemical Physics : PCCP·Ning LiuXianqiao Wang
Feb 21, 2018·Scientific Reports·Lili Li, Jie Yang
Jul 25, 2019·Physical Chemistry Chemical Physics : PCCP·Lijun DengYing Li
Feb 20, 2020·Nanoscale·Yang LiuWeifeng Li
Apr 10, 2020·Physical Chemistry Chemical Physics : PCCP·Ximing RongYouming Lu
Apr 16, 2018·The Journal of Chemical Physics·Alexander J Bourque, Gregory C Rutledge
Mar 19, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jin-Wu JiangHarold S Park
Dec 17, 2015·Nanotechnology·Gaoxue WangShashi P Karna
Feb 20, 2019·Physical Review. E·Domagoj Fijan, Mark Wilson
Jun 28, 2016·Nanotechnology·Zhen-Dong ShaYong-Wei Zhang
Jun 12, 2020·Nanoscale·Peng KangHong Guo
Mar 25, 2021·The Journal of Physical Chemistry Letters·Ximing RongXiuwen Zhang
Jul 23, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Domagoj Fijan, Mark Wilson
May 12, 2020·The Journal of Physical Chemistry Letters·Jige Chen

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