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

Jin Wu Jiang, Timon Rabczuk, Harold S. Park

Research output: Contribution to journalArticle

52 Citations (Scopus)

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. This journal is

Original languageEnglish
Pages (from-to)6059-6068
Number of pages10
JournalNanoscale
Volume7
Issue number14
DOIs
Publication statusPublished - 2015 Apr 14
Externally publishedYes

Fingerprint

Poisson ratio
Phosphorus
Hinges
Parameterization
Demonstrations
Physical properties
Mechanical properties
Direction compound

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

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. / Jiang, Jin Wu; Rabczuk, Timon; Park, Harold S.

In: Nanoscale, Vol. 7, No. 14, 14.04.2015, p. 6059-6068.

Research output: Contribution to journalArticle

@article{9ab49623b316427b90f539001f471a17,
title = "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",
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. This journal is",
author = "Jiang, {Jin Wu} and Timon Rabczuk and Park, {Harold S.}",
year = "2015",
month = "4",
day = "14",
doi = "10.1039/c4nr07341j",
language = "English",
volume = "7",
pages = "6059--6068",
journal = "Nanoscale",
issn = "2040-3364",
publisher = "Royal Society of Chemistry",
number = "14",

}

TY - JOUR

T1 - 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

AU - Jiang, Jin Wu

AU - Rabczuk, Timon

AU - Park, Harold S.

PY - 2015/4/14

Y1 - 2015/4/14

N2 - 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. This journal is

AB - 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. This journal is

UR - http://www.scopus.com/inward/record.url?scp=84961291170&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84961291170&partnerID=8YFLogxK

U2 - 10.1039/c4nr07341j

DO - 10.1039/c4nr07341j

M3 - Article

VL - 7

SP - 6059

EP - 6068

JO - Nanoscale

JF - Nanoscale

SN - 2040-3364

IS - 14

ER -