A novel two-dimensional beryllium diphosphide (BeP2) with superconductivity: the first-principles exploration. Issue 22 (1st June 2021)

• Record Type: Journal Article
• Authors: Li, Hengtao; Wang, Hongyan; Yan, Luo; Li, Xiumei; Chen, Yuanzheng; Wang, Hui
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 22(2021)
• Page Start: 12834
• Page End: 12841
• Publication Date: 2021-06-01
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp05230b
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The 1H-BeP2 monolayer is a moderate-coupling superconductor with the total electron–phonon coupling coefficient λ of 0.427 and the logarithmic average frequency ( ω log ) of ∼221. Abstract : In this study, three stable two-dimensional beryllium diphosphide (2D-BeP2 ) structures with the wrinkle and planar monolayers, namely MoS2 -like 6̄ m -BeP2 phase (1H-BeP2 ), pentagonal 4̄2 m -BeP2 (Penta-BeP2 ) and planar mm 2-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 ( T c ) of about 1.32 K.