DFT Inquest on a 3d Transition Metal-Adsorbed Porphyrin Sheet for Spintronic and Optoelectronic Applications

Using density functional theory (DFT), the structural, electronic, magnetic, and optical properties of 3d transition metals (TMs) adsorbed on a porphyrin sheet (PS) made up of a 2-D covalent organic framework (COF) have been investigated. All the systems show good adsorption behavior with the PS, and the Bader charge reveals the electron transfer from TMs to PS. The spin-polarized density of states (DOS) shows a major contribution of spin in both states in all the systems, except Cu-adsorbed PS, because it has symmetry in the spin state due to the fully filled d-orbital. The COHP, ELF, CDD, and spin analyses further explain the change in crystal orbitals, charge transfer, and magnetization of the TMs on the PS. The cohesive energy is calculated for the stability of the material, and the magnetic coupling between two TMs on the PS has been analyzed. The system obtains an FM state for Sc, Cr, Fe, Co, and Cu atoms, and for Ti, Mn, and Ni atoms, it obtains an AFM state. Furthermore, the light-induced properties of the material have been studied, and it suggests that the materials are capable of conducting higher energies in the UV region. Therefore, this work reinforces existing findings of TMs on the PS and offers new insights into optimizing material selection for future spintronics and optoelectronic devices.