Effect of metal–ligand interactions on magnetic characteristics of two-dimensional Kagome structured perthiolated coronene (PTC) metal–organic frameworks (MOFs)

Abstract

In recent years, the potential applications of two-dimensional (2D) metal–organic framework (MOF) materials in fields like spintronics have drawn increasing attention. Inspired by the successful synthesis of a perthiolated coronene (PTC)–Fe MOF structure, this study explores the fine-tuning of its electronic and magnetic structure by substituting Fe elements with various transition metals. Our calculations demonstrate a substantial increase in the Curie temperature (T_c) by a factor of 5 for Co and 10 for Mn when replacing Fe. This enhancement is attributed to the elevated electron density near the Fermi level, facilitating the generation of additional itinerant electrons crucial for the Ruderman–Kittel–Kasuya–Yosida (RKKY) exchange mechanism. However, substituting Fe with V, Cr, Ni, and Cu leads to a loss of ferromagnetic ground state. Our work enhances the understanding of the electronic and magnetic behavior of the 2D PTC–TM (transition metal) MOF family, and provides a promising avenue for engineering 2D magnetic MOF systems.