Theoretical prediction of two-dimensional BC2X (X = N, P, As) monolayers: ab initio investigations

A Bafekry; M Naseri; M Faraji; M M Fadlallah; D M Hoat; H R Jappor; M Ghergherehchi; D Gogova; H Afarideh

doi:10.1038/s41598-022-26805-8

Theoretical prediction of two-dimensional BC₂X (X = N, P, As) monolayers: ab initio investigations

Sci Rep. 2022 Dec 23;12(1):22269. doi: 10.1038/s41598-022-26805-8.

Authors

A Bafekry^{1

2}, M Naseri³, M Faraji⁴, M M Fadlallah⁵, D M Hoat^{6

7}, H R Jappor⁸, M Ghergherehchi⁹, D Gogova¹⁰, H Afarideh¹¹

Affiliations

¹ Department of Physics and Energy Engineering, Amirkabir University of Technology, Tehran, Iran. bafekry.asad@gmail.com.
² Department of Physics, University of Guilan, Rasht, 41335-1914, Iran. bafekry.asad@gmail.com.
³ Department of Chemistry, Department of Physics and Astronomy, CMS-Center for Molecular Simulation, Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, AB, T2N 1N4, Canada.
⁴ Micro and Nanotechnology Graduate Program, TOBB University of Economics and Technology, Sogutozu Caddesi No 43 Sogutozu, 06560, Ankara, Turkey.
⁵ Department of Physics, Faculty of Science, Benha University, Benha, 13518, Egypt.
⁶ Institute of Theoretical and Applied Research, Duy Tan University, Ha Noi, 100000, Viet Nam.
⁷ Faculty of Natural Sciences, Duy Tan University, Da Nang, 550000, Viet Nam.
⁸ Department of Physics, College of Education for Pure Sciences, University of Babylon, Hilla, Iraq.
⁹ Department of Electrical and Computer Engineering, Sungkyunkwan University, Suwon, 16419, Korea. mitragh@skku.edu.
¹⁰ Department of Physics, Chemistry and Biology, Linkoping University, 58183, Linköping, Sweden.
¹¹ Department of Physics and Energy Engineering, Amirkabir University of Technology, Tehran, Iran.

Abstract

In this work, novel two-dimensional BC[Formula: see text]X (X = N, P, As) monolayers with X atoms out of the B-C plane, are predicted by means of the density functional theory. The structural, electronic, optical, photocatalytic and thermoelectric properties of the BC[Formula: see text]X monolayers have been investigated. Stability evaluation of the BC[Formula: see text]X single-layers is carried out by phonon dispersion, ab-initio molecular dynamics (AIMD) simulation, elastic stability, and cohesive energies study. The mechanical properties reveal all monolayers considered are stable and have brittle nature. The band structure calculations using the HSE06 functional reveal that the BC[Formula: see text]N, BC[Formula: see text]P and BC[Formula: see text]As are semiconducting monolayers with indirect bandgaps of 2.68 eV, 1.77 eV and 1.21 eV, respectively. The absorption spectra demonstrate large absorption coefficients of the BC[Formula: see text]X monolayers in the ultraviolet range of electromagnetic spectrum. Furthermore, we disclose the BC[Formula: see text]N and BC[Formula: see text]P monolayers are potentially good candidates for photocatalytic water splitting. The electrical conductivity of BC[Formula: see text]X is very small and slightly increases by raising the temperature. Electron doping may yield greater electric productivity of the studied monolayers than hole doping, as indicated by the larger power factor in the n-doped region compared to the p-type region. These results suggest that BC[Formula: see text]X (X = N, P, As) monolayers represent a new promising class of 2DMs for electronic, optical and energy conversion systems.

Grants and funding

NRF-2015M2B2A4033123/National Research Foundation of Korea