Empowering spintronics performance of 3d transition metal adsorbed B4C3 monolayer: A DFT outlook
Muhammad Isa Khan, Swera Khalid, Abdul Majid, Saleh S. Alarfaji
Abstract
We investigated the structural, electronic, adsorption, and magnetic properties of 3d transition metals (TMs), including Ti, V, Cr, Mn, Fe, Co, Ni, and Cu, adsorbed on B 4 C 3 using density functional theory (DFT). All the 3d-TMs adsorbed on B 4 C 3 showed magnetic behavior except Ni. The density of states (DOS) revealed that Ti, V, Cr, and Co exhibited half-metallicity, whereas the remaining transition metals demonstrated semiconducting behavior. The Hirshfeld charge analysis revealed that the 3d-TMs donated electrons to the atoms of B4C3. Additionally, the NBOs and ELF analysis provided further confirmation of the charge transfer from the 3d-TMs to the host material. The PEDA analysis predicted that the Ni atom tightly adsorbs to the B 4 C 3 surface, demonstrating the most stable system, while the B 4 C 3 –Cu system exhibits the least stability. Furthermore, we analyze the magnetic couplings between two TM adsorbates within the system. Specifically, V and Co adsorbed systems demonstrate ferromagnetic (FM), whereas Cr, Mn, and Fe exhibit an antiferromagnetic (AFM) coupling. These findings highlight the potential of these systems for applications in magnetic storage and spintronics .