P3Cl2: A Unique Post-Phosphorene 2D Material with Superior Properties against Oxidation

Ning Lu, Zhiwen Zhuo, Yi Wang, Hongyan Guo, Wei Fa, Xiaojun Wu, Xiao Cheng Zeng

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Herein, a unique class of post-phosphorene materials, namely, phosphorene halogenides (e.g., α-P3Cl2) with superior oxidation resistance and desirable bandgap characteristics, are proposed. Our first-principles computations show that monolayer α-P3Cl2 is a direct semiconductor with a wide bandgap of 2.41 eV (HSE06) or 4.02 eV (G0W0), while the bandgap exhibits only slight reduction with increasing number of layers. The monolayer α-P3Cl2 also possesses highly anisotropic carrier mobility, with both ultrahigh electron mobility (56»890 cm2 V-1 s-1) and hole mobility (26»450 cm2 V-1 s-1). Meanwhile, the outstanding optical properties and favorable band alignment of 2D P3Cl2 suggest its potential as a photocatalyst for visible-light water splitting. 2D α-P3X2 (X = F, Br, I) also exhibit good oxidation resistance and possess wide direct bandgaps ranging from 2.16 to 2.43 eV (HSE06). These unique electronic and optical properties render 2D phosphorene halogenide as promising functional materials for broad applications in electronic and optoelectronic devices.

Original languageEnglish (US)
Pages (from-to)6568-6575
Number of pages8
JournalJournal of Physical Chemistry Letters
Volume9
Issue number22
DOIs
StatePublished - Nov 15 2018

Fingerprint

Energy gap
Oxidation
oxidation
oxidation resistance
Oxidation resistance
Monolayers
Optical properties
light water
optical properties
Hole mobility
water splitting
Functional materials
Electron mobility
Carrier mobility
hole mobility
Photocatalysts
optoelectronic devices
carrier mobility
electron mobility
electronics

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

P3Cl2 : A Unique Post-Phosphorene 2D Material with Superior Properties against Oxidation. / Lu, Ning; Zhuo, Zhiwen; Wang, Yi; Guo, Hongyan; Fa, Wei; Wu, Xiaojun; Zeng, Xiao Cheng.

In: Journal of Physical Chemistry Letters, Vol. 9, No. 22, 15.11.2018, p. 6568-6575.

Research output: Contribution to journalArticle

Lu, Ning ; Zhuo, Zhiwen ; Wang, Yi ; Guo, Hongyan ; Fa, Wei ; Wu, Xiaojun ; Zeng, Xiao Cheng. / P3Cl2 : A Unique Post-Phosphorene 2D Material with Superior Properties against Oxidation. In: Journal of Physical Chemistry Letters. 2018 ; Vol. 9, No. 22. pp. 6568-6575.
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