Abstract
By using density functional theory, we have examined the electronic and spin properties of endohedral and exohedral B38 fullerene doped by 3 d transition metal atoms. According to the obtained results, Cr is a suitable atom for creating magnetic properties in B38 fullerene in comparison with the other 3 d transition metal atoms. So, we have considered B38, endohedral Cr@B38 and exohedral Cr&B38 molecules as a molecular bridge in junction with borophene electrodes. The results show that the presence of Cr atom in the junctions leads to the separation of the spin current. In addition, the junction of Cr@B38 molecule produces a higher current compared to Cr&B38 in the considered device. Also, the highest obtained value from the spin polarization of current up to about 80 % for V = 0.1 V belongs to the device with Cr@B38 molecular bridge. These results show the essential role of Cr atom inside B38 fullerene on the spin resolved electronic transport through the junction. Therefore, Cr@B38-based molecular junctions can have significant applications in the field of spintronics.
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