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Issue 22, 2021
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A novel two-dimensional beryllium diphosphide (BeP2) with superconductivity: the first-principles exploration

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Abstract

In this study, three stable two-dimensional beryllium diphosphide (2D-BeP2) structures with the wrinkle and planar monolayers, namely MoS2-like [6 with combining macron]m-BeP2 phase (1H-BeP2), pentagonal [4 with combining macron]2m-BeP2 (Penta-BeP2) and planar mm2-BeP2 (Planar-BeP2), have been successfully predicted through the first-principles calculation combined with a global structure search method. The structural stabilities, mechanical properties, electron properties and superconductivities are also systematically investigated. Results indicated that the 2D MoS2-like 1H-BeP2 showed higher stability than the Penta- and Planar-BeP2 structures. The 1H-BeP2 structure possessed an intrinsic metallic characteristics with the bands crossing the Fermi level. Notably, the Penta-BeP2 is a typical semiconductor, and the planar-BeP2 is semi-metal with Dirac corn. Based on the calculation results of the electron properties, phonon properties and electron–phonon coupling (EPC), the layer 1H-BeP2 sheet is a phonon-mediated superconductor with a critical temperature (Tc) of about 1.32 K.

Graphical abstract: A novel two-dimensional beryllium diphosphide (BeP2) with superconductivity: the first-principles exploration

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Article information


Submitted
05 Oct 2020
Accepted
16 Mar 2021
First published
21 Apr 2021

Phys. Chem. Chem. Phys., 2021,23, 12834-12841
Article type
Paper

A novel two-dimensional beryllium diphosphide (BeP2) with superconductivity: the first-principles exploration

H. Li, H. Wang, L. Yan, X. Li, Y. Chen and H. Wang, Phys. Chem. Chem. Phys., 2021, 23, 12834
DOI: 10.1039/D0CP05230B

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