Superior mechanical flexibility of phosphorene and few-layer black phosphorus

Qun Wei, Xihong Peng

Research output: Contribution to journalArticle

500 Citations (Scopus)

Abstract

Recently, fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of phosphorene and few-layer black phosphorus. In this work, we employed first principles density functional theory calculations to explore the mechanical properties of phosphorene, including ideal tensile strength and critical strain. It was found that a monolayer phosphorene can sustain tensile strain up to 21CA and 30% in the zigzag and armchair directions, respectively. This enormous strain limit of phosphorene results from its unique puckered crystal structure. We found that the tensile strain applied in the armchair direction stretches the pucker of phosphorene, rather than significantly extending the P-P bond lengths. The compromised dihedral angles dramatically reduce the required strain energy. Compared to other 21) materials, such as graphene, phosphorene demonstrates superior flexibility with an order of magnitude smaller Young's modulus. This is especially useful in practical large-magnitude-strain engineering. Furthermore, the anisotropic nature of phosphorene was also explored. We derived a general model to calculate the Young's modulus along different directions for a 2D system.

Original languageEnglish (US)
Article number251915
JournalApplied Physics Letters
Volume104
Issue number25
DOIs
StatePublished - Jun 23 2014

Fingerprint

phosphorus
flexibility
modulus of elasticity
crystal structure
electronics
tensile strength
dihedral angle
graphene
engineering
mechanical properties
density functional theory
energy

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

Superior mechanical flexibility of phosphorene and few-layer black phosphorus. / Wei, Qun; Peng, Xihong.

In: Applied Physics Letters, Vol. 104, No. 25, 251915, 23.06.2014.

Research output: Contribution to journalArticle

@article{6c0a67b3bd734023bb05f9d530956357,
title = "Superior mechanical flexibility of phosphorene and few-layer black phosphorus",
abstract = "Recently, fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of phosphorene and few-layer black phosphorus. In this work, we employed first principles density functional theory calculations to explore the mechanical properties of phosphorene, including ideal tensile strength and critical strain. It was found that a monolayer phosphorene can sustain tensile strain up to 21CA and 30{\%} in the zigzag and armchair directions, respectively. This enormous strain limit of phosphorene results from its unique puckered crystal structure. We found that the tensile strain applied in the armchair direction stretches the pucker of phosphorene, rather than significantly extending the P-P bond lengths. The compromised dihedral angles dramatically reduce the required strain energy. Compared to other 21) materials, such as graphene, phosphorene demonstrates superior flexibility with an order of magnitude smaller Young's modulus. This is especially useful in practical large-magnitude-strain engineering. Furthermore, the anisotropic nature of phosphorene was also explored. We derived a general model to calculate the Young's modulus along different directions for a 2D system.",
author = "Qun Wei and Xihong Peng",
year = "2014",
month = "6",
day = "23",
doi = "10.1063/1.4885215",
language = "English (US)",
volume = "104",
journal = "Applied Physics Letters",
issn = "0003-6951",
publisher = "American Institute of Physics Publising LLC",
number = "25",

}

TY - JOUR

T1 - Superior mechanical flexibility of phosphorene and few-layer black phosphorus

AU - Wei, Qun

AU - Peng, Xihong

PY - 2014/6/23

Y1 - 2014/6/23

N2 - Recently, fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of phosphorene and few-layer black phosphorus. In this work, we employed first principles density functional theory calculations to explore the mechanical properties of phosphorene, including ideal tensile strength and critical strain. It was found that a monolayer phosphorene can sustain tensile strain up to 21CA and 30% in the zigzag and armchair directions, respectively. This enormous strain limit of phosphorene results from its unique puckered crystal structure. We found that the tensile strain applied in the armchair direction stretches the pucker of phosphorene, rather than significantly extending the P-P bond lengths. The compromised dihedral angles dramatically reduce the required strain energy. Compared to other 21) materials, such as graphene, phosphorene demonstrates superior flexibility with an order of magnitude smaller Young's modulus. This is especially useful in practical large-magnitude-strain engineering. Furthermore, the anisotropic nature of phosphorene was also explored. We derived a general model to calculate the Young's modulus along different directions for a 2D system.

AB - Recently, fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of phosphorene and few-layer black phosphorus. In this work, we employed first principles density functional theory calculations to explore the mechanical properties of phosphorene, including ideal tensile strength and critical strain. It was found that a monolayer phosphorene can sustain tensile strain up to 21CA and 30% in the zigzag and armchair directions, respectively. This enormous strain limit of phosphorene results from its unique puckered crystal structure. We found that the tensile strain applied in the armchair direction stretches the pucker of phosphorene, rather than significantly extending the P-P bond lengths. The compromised dihedral angles dramatically reduce the required strain energy. Compared to other 21) materials, such as graphene, phosphorene demonstrates superior flexibility with an order of magnitude smaller Young's modulus. This is especially useful in practical large-magnitude-strain engineering. Furthermore, the anisotropic nature of phosphorene was also explored. We derived a general model to calculate the Young's modulus along different directions for a 2D system.

UR - http://www.scopus.com/inward/record.url?scp=84978903401&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84978903401&partnerID=8YFLogxK

U2 - 10.1063/1.4885215

DO - 10.1063/1.4885215

M3 - Article

VL - 104

JO - Applied Physics Letters

JF - Applied Physics Letters

SN - 0003-6951

IS - 25

M1 - 251915

ER -