☆ 4.6 Article

Phonon-mediated superconductivity in Mg intercalated bilayer borophenes

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 19, 期 43, 页码 29237-29243

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ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp06180c

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Chemistry, Physical Physics, Atomic, Molecular & Chemical

资金

  1. NSFC [11474100, 11574088, 11704322]
  2. Guangdong Natural Science Funds for Distinguished Young Scholars [2014A030306024]
  3. Guangdong Natural Science Funds for the Doctoral Program [2017A030310086]
  4. Fundamental Research Funds for the Central Universities [2017MS119]
  5. Shandong Natural Science Funds for the Doctoral Program [ZR2017BA017]

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Using first-principles calculations, we investigate the structural, electronic and superconducting properties of Mg intercalated bilayer borophenes BxMgBx (x = 2-5). Remarkably, B2MgB2 and B4MgB4 are predicted to exhibit good phonon-mediated superconductivity with a high transition temperature (T-c) of 23.2 K and 13.3 K, respectively, while B4MgB4 is confirmed to be more practical based on the analyses of its stability. The densities of states of in-plane orbitals at the Fermi level are found to be dominant at the superconducting transition temperature in Mg intercalated bilayer borophenes, providing an effective avenue to explore Mg-B systems with high T(c)s.

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