Investigating the dilute magnetic semiconductor behavior of 4d transition metal adsorption on B4C3

• Published in: Journal of magnetism and magnetic materials Vol. 598; p. 172045
• Main Authors: Khalid, Swera, Umer, Iqra, Ahmad Buzdar, Saeed, Majid, Abdul, ul Hassan, Najam, Alarfaji, Saleh S, Isa Khan, Muhammad
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.05.2024
• Subjects: Density function theory; DMS; Half metal; Hirshfeld charge; Spintronic; Half metal; DMS; Spintronic; Hirshfeld charge; Density function theory
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2024.172045

•Enhance the electronic and magnetic attributes of B4C3 by introducing 4d TMs.•The assessment of stability for the pristine B4C3 material.•Single TMs and 2TMs adsorbed B4C3 demonstrate different characteristics.•The charge distribution has been assessed using Hirshfeld charge analysis. We conducted a systematic investigation of B4C3 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 B4C3 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 B4C3. 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-B4C3 is notably high owing to its low work function, whereas Cd-B4C3 is observed to be less reactive. AFM coupling is favorable in the 2Nb-, 2Rh-, and 2Ru-B4C3 systems, while 2Tc-B4C3 displays FM coupling. Transition metals belonging to the 4d series hold the potential to enhance the properties of B4C3, including its half-metallic, metallic, and semiconductor characteristics. These findings suggest the potential use of 4D transition metals adsorbed on B4C3 as a prospective material for spintronics and magnetic storage applications in the future.