Molecular conductance calculation: A suitable self-energy for the wide band approximation method.

CHRISTIAN F. A. NEGRE; RAUL BUSTOS-MARÚN; MARTIN ZOLOFF MICHOFF; CECILIA GIMENEZ; EZEQUIEL P. M. LEIVA; CRISTIÁN G. SÁNCHEZ

Cartagena de Indias

Congreso; Pan American Advanced Institute: Electronic properties of complex systems; 2011

Pan American Advanced Institute

The miniaturization of electronic components has no choice but to reach molecular levels, thus, employing single molecules as new electronic components. We are theoretically aware of single molecules versatility to exhibit different I-V characteristics which give rise to potential electronic devices. For this to be true, it is mandatory to solve several problems such as: controlling the coupling to contacts, reducing phonon interactions, finding a gating mechanism to control current flow, etc.. On top of everything, there has to be a sharp matching between theoretical calculations and experimental results. In this work, we show a simple technique to introduce a reasonable physical value for self-energies describing leads in a wide band approximation (WBA) to be used in transport calculations through a non-equilibrium Green functions based method.     By doing this, we have calculated transport properties that  yields not only relative trends, but also absolute conductance values that are in good agreement with experimental data.