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

doi:10.1021/acs.jpclett.8b03136

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

J Phys Chem Lett. 2018 Nov 15;9(22):6568-6575. doi: 10.1021/acs.jpclett.8b03136. Epub 2018 Nov 5.

Authors

Ning Lu¹, Zhiwen Zhuo², Yi Wang¹, Hongyan Guo¹, Wei Fa³, Xiaojun Wu², Xiao Cheng Zeng^{4

5}

Affiliations

¹ Anhui Province Key Laboratory of Optoelectric Materials Science and Technology, Department of Physics , Anhui Normal University , Wuhu , Anhui 241000 , China.
² CAS Key Laboratory of Materials for Energy Conversion, School of Chemistry and Materials Sciences and CAS Center for Excellence in Nanoscience, and Hefei National Laboratory of Physical Sciences at the Microscale , University of Science and Technology of China , Hefei , Anhui 230026 , China.
³ National Laboratory of Solid State Microstructures and Department of Physics , Nanjing University , Nanjing 210093 , China.
⁴ Department of Chemistry , University of Nebraska-Lincoln , Lincoln , Nebraska 68588 , United States.
⁵ Collaborative Innovation Center of Chemistry for Energy Materials , University of Science and Technology of China , Hefei , Anhui 230026 , China.

PMID: 30380870
DOI: 10.1021/acs.jpclett.8b03136

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.