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P3Cl2: A Unique Post-Phosphorene 2D Material with Superior Properties against Oxidation.
J Phys Chem Lett 2018; 9(22):6568-6575JP

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.

Authors+Show Affiliations

Anhui Province Key Laboratory of Optoelectric Materials Science and Technology, Department of Physics , Anhui Normal University , Wuhu , Anhui 241000 , China.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.Anhui Province Key Laboratory of Optoelectric Materials Science and Technology, Department of Physics , Anhui Normal University , Wuhu , Anhui 241000 , China.Anhui Province Key Laboratory of Optoelectric Materials Science and Technology, Department of Physics , Anhui Normal University , Wuhu , Anhui 241000 , China.National Laboratory of Solid State Microstructures and Department of Physics , Nanjing University , Nanjing 210093 , China.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.Department of Chemistry , University of Nebraska-Lincoln , Lincoln , Nebraska 68588 , United States. Collaborative Innovation Center of Chemistry for Energy Materials , University of Science and Technology of China , Hefei , Anhui 230026 , China.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

30380870

Citation

Lu, Ning, et al. "P3Cl2: a Unique Post-Phosphorene 2D Material With Superior Properties Against Oxidation." The Journal of Physical Chemistry Letters, vol. 9, no. 22, 2018, pp. 6568-6575.
Lu N, Zhuo Z, Wang Y, et al. P3Cl2: A Unique Post-Phosphorene 2D Material with Superior Properties against Oxidation. J Phys Chem Lett. 2018;9(22):6568-6575.
Lu, N., Zhuo, Z., Wang, Y., Guo, H., Fa, W., Wu, X., & Zeng, X. C. (2018). P3Cl2: A Unique Post-Phosphorene 2D Material with Superior Properties against Oxidation. The Journal of Physical Chemistry Letters, 9(22), pp. 6568-6575. doi:10.1021/acs.jpclett.8b03136.
Lu N, et al. P3Cl2: a Unique Post-Phosphorene 2D Material With Superior Properties Against Oxidation. J Phys Chem Lett. 2018 Nov 15;9(22):6568-6575. PubMed PMID: 30380870.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - P3Cl2: A Unique Post-Phosphorene 2D Material with Superior Properties against Oxidation. AU - Lu,Ning, AU - Zhuo,Zhiwen, AU - Wang,Yi, AU - Guo,Hongyan, AU - Fa,Wei, AU - Wu,Xiaojun, AU - Zeng,Xiao Cheng, Y1 - 2018/11/05/ PY - 2018/11/2/pubmed PY - 2018/11/2/medline PY - 2018/11/2/entrez SP - 6568 EP - 6575 JF - The journal of physical chemistry letters JO - J Phys Chem Lett VL - 9 IS - 22 N2 - 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. SN - 1948-7185 UR - https://www.unboundmedicine.com/medline/citation/30380870/P3Cl2:_A_Unique_Post_Phosphorene_2D_Material_with_Superior_Properties_against_Oxidation_ L2 - https://dx.doi.org/10.1021/acs.jpclett.8b03136 DB - PRIME DP - Unbound Medicine ER -