Orbital Structure Analysis in Molecular Electronics

The objective of this research work is to find out the orbital structure effect of the molecules used in a molecular wire of polyphenylene chain which facilitate the electron flow in a molecular surface and in turn gives electronic properties. Taking molecular rectifier diode as the part of study, we have analyzed the hybridization property maintained among molecules where electrons get flowed from donor part to acceptor part with insulator as intermediate. The whole of the study takes place as donor part molecular orbital, acceptor part molecular orbital and the insulator part molecular orbital and how does it affect to the whole single molecule as Donor-Insulator-Acceptor. The use of Density function theory and Non equilibrium greenʹs function are mentioned to study the voltage ~ current characteristics and detailed quantitative model will be put in our next research work.