Adsorption of 4D and 5D transition metals on antimonene for optoelectronics and spintronics applications

• Published in: Journal of magnetism and magnetic materials Vol. 580; p. 170968
• Main Authors: khalid, Swera, Majid, Abdul, ul Rehman, Fazal, Isa khan, Muhammad, Alarfaji, Saleh S.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.08.2023
• Subjects: Magnetic; Metallic; Spintronics; Metallic; Magnetic; Spintronics
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2023.170968

[Display omitted] •Enrich the electronic and magnetic properties of Sb by adsorption of 4d TMs (Ag, Cd) and 5d TMs (Ir, Pt, Au, Hg).•The stability analysis of pristine antimonene.•Single TMs and 2TMs adsorbed Sb exhibit metallic and semiconducting features that induced magnetic moments.•The analysis of Charge density difference by using NBO calculation. For spintronic devices, the adsorption of transition metal (TM) atoms may provide two-dimensional (2D) materials with enhanced electrical and magnetic characteristics. Herein, the stability, electronic, and magnetic properties of 4d (Ag, Cd) and 5d (Ir, Pt, Au, Hg) TM adsorbed mono-layer antimonene (Sb) are investigated thoroughly using first-principles calculations. We find out the stability and suitability of the material by using different parameters like relative formation energy, thermal stability, and phonon dispersion curve. The adsorption energies suggest that the most favorable position of adsorption is the hollow (H) site where the ground state energy is lowest. In the case of Ir, and Au adsorbed Sb, the metallic and magnetic behavior is observed due to the change of spin-up and down. Adsorption of Ag also reveals metallic behavior but there is symmetry in high and low spin and shows non-magnetic results. Interestingly, the spin-polarized semiconducting state appears in Cd, Pt, and Hg adsorbed Sb and shows non-magnetic semiconductor behavior. Our study reveals that the TMs adsorbed Sb can be used in potential applications like spintronics, magnetic storage devices, optoelectronics, and Nanoelectronics applications.