Two-dimensional metalloporphyrin monolayers with intriguing electronic and spintronic properties

Abstract

Recently, intensive efforts have been focused on the search of novel two-dimensional (2D) materials for memory and spintronic applications. In the present work, we provide a practical avenue for achieving the long-cherished nanomaterial via novel 2D periodic metalloporphyrin frameworks (referred to as M-Pp0 and M-Pp45, M = Cr, Mn, Fe, Co, Ni, Cu and Zn) with regularly and separately distributed transition-metals (TMs) by means of first-principles calculations combined with Monte Carlo simulations. The electronic and magnetic properties of these novel 2D systems are systematically investigated. Our results reveal that Ni-Pp0 and Zn-Pp0 are nonmagnetic, while Cr-Pp0, Fe-Pp0 and Cu-Pp0 are weak antiferromagnetic and Co-Pp0 is paramagnetic. For M-Pp45 frameworks, however, the spin couplings are all identified to be paramagnetic arising from their long spin coherence length. Remarkably, the introduced TMs have tremendous influence on the band gap of the M-Pp45 frameworks. What is more interesting is that the Mn-Pp0 framework exhibits long-range ferromagnetic spin coupling as well as half-metallic nature. By performing Monte Carlo simulations based on the Ising model, we further demonstrate that the Mn-Pp0 framework would possess a Curie temperature (T_C) of 320 K, suggesting a real sense of room temperature is achieved. These results would shed light on future experimental researches on spintronics.