Abstract
This paper presents a study on the electronic structure and spin properties of Transition Metal (TM) series doped Black Phosphorus (BP) using density functional theory (DFT) computations. The results indicate that the doped-Cr atom has the lowest formation energy in the BP system compared to other defects. Intrinsic defects do not induce magnetism in the BP material. However, the six types of TM atoms (Ti, V, Cr, Mn, Fe, and Ni) can lead to localized magnetic states in the system. Furthermore, researches on applying strain to the BP system have found that it will induce spin polarization in Co-doped system when applying 8% strain. Magnetic Couplings investigation demonstrate that Fe–Fe interactions exhibit ferromagnetic behavior in the BP system, with a Curie temperature above the room temperature at the d1 or d4 distance. These findings are significant to gain deeper insights into material spin polarization and magnetic modulation in functional materials and provide valuable references for the future development of spintronics.
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