Investigating the dilute magnetic semiconductor behavior of 4d transition metal adsorption on B 4 C 3

We conducted a systematic investigation of B 4 C 3 adsorbed with 4d-transition metals (4d-TMs), including Tc, Cd, Mo, Nb, Rh, Ru, and Ag, using first principles. This study involved an evaluation of structural, electronic, and magnetic properties. When single atom adsorption was adsorbed to B 4 C 3 using elements such as Tc, Nb, Rh, Ru, and Ag, it demonstrated characteristics of a diluted magnetic semiconductor (DMS), manifesting magnetic moments. Conversely, Cd, Mo, and Pd exhibited behavior consistent with non-magnetic semiconductors. Ferromagnetic (FM) and antiferromagnetic (AFM) arrangements were formed through the adsorption of 2TM atoms on B 4 C 3. In the FM setup, Ru and Nb uphold their roles as DMS. Interestingly, Tc and Rh exhibit half-metal behavior in this configuration, displaying their potential utility in spintronics applications. In the AFM configuration, Tc displayed half-metallic behavior, while the other metals maintained the same characteristics observed in the case of single TM adsorption. The reactivity of Nb-B 4 C 3 is notably high owing to its low work function, whereas Cd-B 4 C 3 is observed to be less reactive. AFM coupling is favorable in the 2Nb-, 2Rh-, and 2Ru-B 4 C 3 systems, while 2Tc-B 4 C 3 displays FM coupling. Transition metals belonging to the 4d series hold the potential to enhance the properties of B 4 C 3, including its half-metallic, metallic, and semiconductor characteristics. These findings suggest the potential use of 4D transition metals adsorbed on B 4 C 3 as a prospective material for spintronics and magnetic storage applications in the future.