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 journalArticlepeer-review

10 Scopus citations


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
Issue number22
StatePublished - Nov 15 2018

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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