Electron-phonon scattering in molecular wires
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SubjectPhonons; Tunneling; Molecular electronics; Molecular vibrations; Nonequilibrium Green's function (NEGF)
In the present work we investigate the influence of molecular vibrations on the tunneling of electrons through a molecular wire, sandwiched in between two gold contacts. The molecular vibrations are treated quantum-mechanically and an electron-phonon coupling is derived starting from a DFT-based Hamiltonian expressed on local orbitals. The electron-phonon coupling is treated in perturbation theory within the non-equilibrium Green's functions formalism and to first order Born approximation. Coherent and incoherent tunneling probabilities are computed from which we deduce that the electron-phonon scattering can be important in molecular wires. ©2004 IEEE.
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Pecchia A; Gheorghe M; Di Carlo A; Niehaus TA; Scholz R; Frauenheim T; Lugli P (SPIE, 2003)In the present work we investigate the influence of molecular vibrations on the tunneling of electrons through a molecule sandwiched between two metal contacts. The study is confined to the elastic scattering only, but ...
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