Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5376460 | Chemical Physics | 2007 | 9 Pages |
Abstract
We discuss two problems in the conventional approach for studying charge transport in molecular electronic devices that is based on the non-equilibrium Green's function formalism and density functional theory, i.e., the bound states and the numerical integration of the non-equilibrium density matrix. A scheme of filling the bound states in the bias window and a method of patching the non-equilibrium integration are proposed, both of which are referred to as the non-equilibrium correction. The discussion is illustrated by means of calculations on a model system consisting of a 4,4 bipyridine molecule connected to two semi-infinite gold monatomic chains.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Rui Li, Jiaxing Zhang, Shimin Hou, Zekan Qian, Ziyong Shen, Xingyu Zhao, Zengquan Xue,