Bias voltage dependence on the vibronic electric current

作     者：Tomomi Shimazaki Yoshihiro Asai 

作者机构：National Institute of Advanced Industrial Science and Technology (AIST) Umezono 1-1-1 Tsukuba Central 2 Tsukuba Ibaraki 305-8568 Japan and Core Research for Evolutional Science and Technology (CREST) Japan Science and Technology Corporation (JST) Kawaguchi 332-0012 Japan 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2008年第77卷第7期

页      面：075110-075110页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

摘      要：We discuss bias voltage effects on the elastic and the inelastic currents in the tunneling region. We have derived and solved two self-consistent loops: one for electron-electron interaction within the Hartree-Fock approximation, and another for the electron-intramolecular vibration coupling within the Born approximation. The formalism is based on Keldysh Green’s function theory; numerical calculations were made in terms of ab initio quantum chemistry techniques augmented with a model for the electrodes. While no remarkable voltage effect on the vibronic currents was found in the low-bias voltage region, we found significant bias voltage effect in the high-bias voltage region. The suppressive correlation between the elastic and the inelastic components of the current is reduced because of the molecular orbital energy shift in the latter region.