Self-assembled monolayers of organic molecules (SAMs) on surfaces show great promise in the emerging field of molecular electronics due to tunable charge transport properties, long-range 2-dimensional order and ease of manufacture. Growth of SAMs on ferromagnetic surfaces offers the additional possibility of spin-dependent transport for molecular spintronics in e.g. spin-valves and magnetic tunneling junctions. To establish design principles for such applications, a thorough understanding of (spin)charge transport mechanisms over SAM-metal interfaces is of great importance.<br/>As an initial benchmark, we report calculations of spin-dependent electron transfer in model systems of Argon monolayers on ferromagnetic Fe(110), Co(0001) and Ni(111) substrates. Spin-polarized charge transfer rates are calculated from the Fermi Golden Rule using a Hamiltonian derived from first-principles density functional theory. A faster transfer of minority spins from Argon to substrate is predicted, in excellent agreement with experiment. This scheme allows us to compare the roles of orbital geometries (i.e. their spatial character) and couplings, versus densities of acceptor states in determining a final preferential spin transfer. The benchmarked protocol is applied to various molecular SAMs with an aim towards predicting tunable spin-transport behavior.

Mechanism of spin-dependent electron transfer on ferromagnetic interfaces: <i>Ab initio</i> study

2019 Fall National Meeting

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Mechanism of spin-dependent electron transfer on ferromagnetic interfaces: Ab initio study