Effect of π Orbital on I/V Characteristics and Transmission in Molecular Diode Structures with Au Contacts

Abstract

The electronic transport properties of electrons in a molecules are observed by using Non equilibrium Green’s function(NEGF). We present a extremely through and careful computational approach well ordered method to do a framework analysis of donor (CH3) and acceptor (CN) molecules connected between the Au(111) contacts, and also observed current progress through molecular devices depends on number of bonds or not. Such observations implementation through not possible by standard quantum chemistry soft wares. The results shows I-V characteristics, Transport spectrum and Transport analysis can effectively tune the molecules works like a conventional semi-conductor based diodes, these results invoke to design the logic gates and logic circuits.