Bias drop and phonon emission in molecular wires

Using the recursion-transfer-matrix (RTM) method combined with the non-equilibrium Greenʹs function (NEGF) method and density-functional theory, we perform ab initio calculations for the electron transport of molecular wires bridged between electrodes. We present an effective potential of molecular wire under a finite bias voltage and discuss the phonon emission and local heating due to inelastic electron–phonon coupling effects. We find that it is strongly dependent on contact conditions. When the contacts to electrodes are bad, excitation phonon modes at contacts become dominant for the energy dissipation.