A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA).

ABSTRACT: Based on the ab initio calculation, a method of one-dimension transmission combined with three-dimension correction approximation (OTCTCA) is developed to investigate electron-transport properties of molecular junctions. The method considers that the functional molecule provides a spatial distribution of effective potential field for the electronic transport. The electrons are injected from one electrode by bias voltage, then transmit through the potential field around the functional molecule, at last are poured into the other electrode with a specific transmission probability which is calculated from one-dimension Schrödinger equation combined with three-dimension correction. The electron-transport properties of alkane diamines and 4, 4'-bipyridine molecular junctions are studied by apply

SUBMITTER: Liu R 

PROVIDER: S-EPMC4766509 | biostudies-literature | 2016 Feb

REPOSITORIES: biostudies-literature