A newly synthesized bilayer boropheneBilayer borophene (BL-borophene) has demonstrated improved resistance to oxidation compared to its monolayer analog. In this work, we have studied the impact of transition metalTransition metal doping (Mn, Fe, Co) (TM = Mn, Fe, and Co) doping on the BL-borophene surface using spin-polarized density functional theorySpin-Polarized Density Functional Theory (SPDFT) (SPDFT) with vdW correction and ab initio molecular dynamicsAb initio molecular dynamics (AIMD) (AIMD) simulations. The metal atoms exhibit a strong covalent bond with a negative binding energy at site B of the BL-borophene. However, as the ionization energy of the metal atom increases, its charge transfer and stability decrease. Our findings indicate that TM-doping can tune the work functionWork function tuning of BL-borophene, a critical aspect of electronic devices. Substitutional Mn and Fe doping generates half-metallic magnetic states, while Co substitution creates magnetic metallic properties in BL-borophene. The coexistence of metallic and magnetic characteristics in doped BL-borophene may enable new spintronics and 2D nanoelectronics applications without compromising structural integrity.

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Insight into the Structural, Electronic, and Magnetic Properties of Mn, Fe, and Co-doped Bilayer Borophene

  • Rimi Chyrmang,
  • Upasana Nath,
  • Manabendra Sarma

摘要

A newly synthesized bilayer boropheneBilayer borophene (BL-borophene) has demonstrated improved resistance to oxidation compared to its monolayer analog. In this work, we have studied the impact of transition metalTransition metal doping (Mn, Fe, Co) (TM = Mn, Fe, and Co) doping on the BL-borophene surface using spin-polarized density functional theorySpin-Polarized Density Functional Theory (SPDFT) (SPDFT) with vdW correction and ab initio molecular dynamicsAb initio molecular dynamics (AIMD) (AIMD) simulations. The metal atoms exhibit a strong covalent bond with a negative binding energy at site B of the BL-borophene. However, as the ionization energy of the metal atom increases, its charge transfer and stability decrease. Our findings indicate that TM-doping can tune the work functionWork function tuning of BL-borophene, a critical aspect of electronic devices. Substitutional Mn and Fe doping generates half-metallic magnetic states, while Co substitution creates magnetic metallic properties in BL-borophene. The coexistence of metallic and magnetic characteristics in doped BL-borophene may enable new spintronics and 2D nanoelectronics applications without compromising structural integrity.