CaP3: A New Two-Dimensional Functional Material with Desirable Band Gap and Ultrahigh Carrier Mobility

Ning Lu; Zhiwen Zhuo; Hongyan Guo; Ping Wu; Wei Fa; Xiaojun Wu; Xiao Cheng Zeng

doi:10.1021/acs.jpclett.8b00595

CaP₃: A New Two-Dimensional Functional Material with Desirable Band Gap and Ultrahigh Carrier Mobility

J Phys Chem Lett. 2018 Apr 5;9(7):1728-1733. doi: 10.1021/acs.jpclett.8b00595. Epub 2018 Mar 22.

Authors

Ning Lu¹, Zhiwen Zhuo², Hongyan Guo¹, Ping Wu³, Wei Fa⁴, Xiaojun Wu², Xiao Cheng Zeng^{5

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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 School of Physics , The University of Sydney , Sydney , New South Wales 2006 , Australia.
⁴ National Laboratory of Solid State Microstructures and Department of Physics , Nanjing University , Nanjing 210093 , China.
⁵ Department of Chemistry , University of Nebraska-Lincoln , Lincoln , Nebraska 68588 , United States.
⁶ Department of Chemical & Biomolecular Engineering and Department of Mechanical and Materials Engineering , University of Nebraska-Lincoln , Lincoln , Nebraska 68588 , United States.
⁷ Collaborative Innovation Center of Chemistry for Energy Materials , University of Science and Technology of China , Hefei , Anhui 230026 , China.

PMID: 29558132
DOI: 10.1021/acs.jpclett.8b00595

Abstract

Two-dimensional (2D) semiconductors with direct and modest band gap and ultrahigh carrier mobility are highly desired functional materials for nanoelectronic applications. Herein, we predict that monolayer CaP₃ is a new 2D functional material that possesses not only a direct band gap of 1.15 eV (based on HSE06 computation) but also a very high electron mobility up to 19 930 cm² V^-1 s^-1, comparable to that of monolayer phosphorene. More remarkably, contrary to bilayer phosphorene which possesses dramatically reduced carrier mobility compared to its monolayer counterpart, CaP₃ bilayer possesses even higher electron mobility (22 380 cm² V^-1 s^-1) than its monolayer counterpart. The band gap of 2D CaP₃ can be tuned over a wide range from 1.15 to 0.37 eV (HSE06 values) through controlling the number of stacked CaP₃ layers. Besides novel electronic properties, 2D CaP₃ also exhibits optical absorption over the entire visible-light range. The combined novel electronic, charge mobility, and optical properties render 2D CaP₃ an exciting functional material for future nanoelectronic and optoelectronic applications.