Systematic Study of Magnetic Molecule-Surface Junctions for Spin Transport Applications

Sammanfattning

Understanding spin-dependent phenomena at the atomic scale is necessary for the development of future spintronic devices. The thesis aims to provide theoretical understanding of the interfaces consisting of single molecule magnet, bis(cyclopentadienyl)cobalt(II) (cobaltocene), and magnetic 2D materials: semiconducting CrI3, metallic Fe3GeTe2 and topological insulator MnBi2Te4. Furthermore, their potential application in spin-transport devices is assessed. The interfaces were found to be energetically stable and electronic structure showed hybridization of states across the interface, mainly near the Fermi level. Heisenberg exchange parameters were calculated using total energy and maximally localized Wannier functions approaches, showing large anisotropy in the molecule-substrate interaction. Additionally, probable exchange paths were analyzed both across the interface and within the substrates via hopping parameters extracted from Wannier hamiltonian. In the cobaltocene/CrI3 interface, calculations suggest the possibility of highly spin-polarized currents, which could be promising for spin-transport applications.