Predicting a two-dimensional P2S3 monolayer : A global minimum structure

Hang XIAO; Xiaoyang SHI; Yayun ZHANG; Mingjia LI; Xiangbiao LIAO; Xi CHEN

doi:10.1016/j.commatsci.2018.08.061

Predicting a two-dimensional P₂S₃ monolayer : A global minimum structure

Hang XIAO, Xiaoyang SHI, Yayun ZHANG, Mingjia LI, Xiangbiao LIAO^*, Xi CHEN^*

^*Corresponding author for this work

Research output: Journal Publications › Journal Article (refereed) › peer-review

9 Citations (Scopus)

Abstract

A new 2D crystal, P₂S₃, is found based on extensive evolutionary algorithm driven structural search. Furthermore, P₂S₃ is confirmed to be stable by the computed phonon spectrum and ab initio molecular dynamics simulations. This 2D crystalline phase of P₂S₃ corresponds to the global minimum in the Born-Oppenheimer surface of the phosphorus sulfide monolayers with 2:3 stoichiometry. It is a wide band gap (4.55 eV) semiconductor with PsbndS σ bonds. The electronic properties of P₂S₃ structure can be fine-tuned by stacking into multilayer P₂S₃ structures, forming P₂S₃ nanoribbons or P₂S₃ nanotubes, expanding its potential applications in the emerging field of 2D electronics. © 2018

Original language	English
Pages (from-to)	288-292
Number of pages	5
Journal	Computational Materials Science
Volume	155
Early online date	5 Sept 2018
DOIs	https://doi.org/10.1016/j.commatsci.2018.08.061
Publication status	Published - Dec 2018
Externally published	Yes

Bibliographical note

The authors acknowledge the support from the National Natural Science Foundation of China (11372241 and 11572238), ARPA-E (DE-AR0000396) and AFOSR (FA9550-12-1-0159).

Keywords

2D crystal
Global minimum structure
P2S3
Semiconductors
Wide band gap

Access to Document

10.1016/j.commatsci.2018.08.061

Cite this

@article{943c63ba1b15478b810b6ee33c27746f,

title = "Predicting a two-dimensional P2S3 monolayer : A global minimum structure",

abstract = "A new 2D crystal, P2S3, is found based on extensive evolutionary algorithm driven structural search. Furthermore, P2S3 is confirmed to be stable by the computed phonon spectrum and ab initio molecular dynamics simulations. This 2D crystalline phase of P2S3 corresponds to the global minimum in the Born-Oppenheimer surface of the phosphorus sulfide monolayers with 2:3 stoichiometry. It is a wide band gap (4.55 eV) semiconductor with PsbndS σ bonds. The electronic properties of P2S3 structure can be fine-tuned by stacking into multilayer P2S3 structures, forming P2S3 nanoribbons or P2S3 nanotubes, expanding its potential applications in the emerging field of 2D electronics. {\textcopyright} 2018",

keywords = "2D crystal, Global minimum structure, P2S3, Semiconductors, Wide band gap",

author = "Hang XIAO and Xiaoyang SHI and Yayun ZHANG and Mingjia LI and Xiangbiao LIAO and Xi CHEN",

note = "The authors acknowledge the support from the National Natural Science Foundation of China (11372241 and 11572238), ARPA-E (DE-AR0000396) and AFOSR (FA9550-12-1-0159).",

year = "2018",

month = dec,

doi = "10.1016/j.commatsci.2018.08.061",

language = "English",

volume = "155",

pages = "288--292",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier",

}

TY - JOUR

T1 - Predicting a two-dimensional P2S3 monolayer : A global minimum structure

AU - XIAO, Hang

AU - SHI, Xiaoyang

AU - ZHANG, Yayun

AU - LI, Mingjia

AU - LIAO, Xiangbiao

AU - CHEN, Xi

N1 - The authors acknowledge the support from the National Natural Science Foundation of China (11372241 and 11572238), ARPA-E (DE-AR0000396) and AFOSR (FA9550-12-1-0159).

PY - 2018/12

Y1 - 2018/12

N2 - A new 2D crystal, P2S3, is found based on extensive evolutionary algorithm driven structural search. Furthermore, P2S3 is confirmed to be stable by the computed phonon spectrum and ab initio molecular dynamics simulations. This 2D crystalline phase of P2S3 corresponds to the global minimum in the Born-Oppenheimer surface of the phosphorus sulfide monolayers with 2:3 stoichiometry. It is a wide band gap (4.55 eV) semiconductor with PsbndS σ bonds. The electronic properties of P2S3 structure can be fine-tuned by stacking into multilayer P2S3 structures, forming P2S3 nanoribbons or P2S3 nanotubes, expanding its potential applications in the emerging field of 2D electronics. © 2018

AB - A new 2D crystal, P2S3, is found based on extensive evolutionary algorithm driven structural search. Furthermore, P2S3 is confirmed to be stable by the computed phonon spectrum and ab initio molecular dynamics simulations. This 2D crystalline phase of P2S3 corresponds to the global minimum in the Born-Oppenheimer surface of the phosphorus sulfide monolayers with 2:3 stoichiometry. It is a wide band gap (4.55 eV) semiconductor with PsbndS σ bonds. The electronic properties of P2S3 structure can be fine-tuned by stacking into multilayer P2S3 structures, forming P2S3 nanoribbons or P2S3 nanotubes, expanding its potential applications in the emerging field of 2D electronics. © 2018

KW - 2D crystal

KW - Global minimum structure

KW - P2S3

KW - Semiconductors

KW - Wide band gap

UR - http://www.scopus.com/inward/record.url?scp=85052750672&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2018.08.061

DO - 10.1016/j.commatsci.2018.08.061

M3 - Journal Article (refereed)

SN - 0927-0256

VL - 155

SP - 288

EP - 292

JO - Computational Materials Science

JF - Computational Materials Science

ER -