Electronic Transport Properties in C₆h₂x₂(Nh₂)² Molecule Junction (X=F, Cl, Br, I)
ZENG,KAI-SHENG1*, Yu-Chang Chen1
1Electrophysics, National Chiao Tung University, Hsinchu, Taiwan
* presenting author:ZENG KAI-SHENG, email:410114314@gms.ndhu.edu.tw
In the previous researches, the complexes of p-phenylenediamone doping halogen atoms (F, Cl, Br, and I) are extensively studied in the experiments and theories. However, the transport properties of this system are rarely considered. In this paper, we investigate the geometric and electric properties of the system, including optimal structure, (local) density of states, charge density, conductance quantum, and current, using the first principle calculations based on Lippmann-Schwinger equation.
There are strong chemical bond between the carbon and halogen molecule, especially for the fluorine atoms. For the density of states, the states near the Fermi level are dominated by the doping halogen atoms. That is to say, the doping halogen atoms would play an important role in the transport channel, and the value of conductance quantum.

Keywords: quantum, halogen, phenylenediamone, transport, electric