An ab initio Non-Equilibrium Green Function Approach to Charge Transport: Dithiolethine
Alexander Schnurpfeil1,2, SONG Bo3, Martin Albrecht1
1Theoretical Chemistry FB08, University Siegen, 57068 Siegen, Germany
2Institute for Theoretical Chemistry, University of Köln, 50939 Köln, Germany
3Department of Physics, Beijing Technology and Business University, Beijing 100037
An ab initio Non-Equilibrium Green Function Approach to Charge Transport: Dithiolethine
Alexander Schnurpfeil1,2;SONG Bo3;Martin Albrecht1
1Theoretical Chemistry FB08, University Siegen, 57068 Siegen, Germany
2Institute for Theoretical Chemistry, University of Köln, 50939 Köln, Germany
3Department of Physics, Beijing Technology and Business University, Beijing 100037
Abstract： We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wavefunction-based full ab initio description of the central region of the junction combined with a tight binding approximation for the electrodes in the frame of the Keldysh Green function formalism. Our procedure is demonstrated for a dithiolethine molecule located between silver electrodes. The main conducting channel is identified and the full current--voltage characteristic is calculated.
Alexander Schnurpfeil;SONG Bo;Martin Albrecht. An ab initio Non-Equilibrium Green Function Approach to Charge Transport: Dithiolethine[J]. 中国物理快报, 2006, 23(3): 689-692.
Alexander Schnurpfeil, SONG Bo, Martin Albrecht. An ab initio Non-Equilibrium Green Function Approach to Charge Transport: Dithiolethine. Chin. Phys. Lett., 2006, 23(3): 689-692.
2006, Vol. 23 
