Theoretical Investigation of Electronic Transfer Rate for Au Metal Contact with Bathocuproine BCP Dye

Abstract

In this paper, a theoretical model is used to investigate and evaluate the electronic transfer rate by using Au metal contact with 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline, known as BCP. Electron transfer process is a necessary in variety electronic devices. The electron transfer rate investigates and calculates for Au/BCP interface due to transition energy, Fermi energy, ionization energy and strength coupling to calculate results in a wide solvent media. In this work, the Au metal is used a donor state with BCP molecule as acceptor to study the electron transfer process with changing thirteen solvents media. The results show that electron transfer parameters of the Au/BCP system have been strong dependent on transition energy. It's given acceptable rate in room temperature with barrier ranging 1.169, 1.091, 1.081, 1.086 and 1.064 eV for Diethyl ether, Ethyl, Tetrahydrofuran (THF), Acetic acid and 1,2-Dimethoxyethane as result to have low transition energy compare with 0.946, 0.940, 0.967, 0.951, 0.970 and 0.977 eV for Methanol, Water, Acetone, Ethanol, Acetonitrile and 2,2,2-Trifluoroethanol because have large transition energy.The Au/BCP device has large electron transfer rate with water and Methanol in range 19.328 × 10-9 to 15.205 × 10-9 (cm4/ sec) compare with low electron transfer rate with Diethyl and Ethyl acetate in range 0.006 × 10-9 to 0.091 × 10-9 (cm4/ sec). Moreover, the devices that are employing Au in contact with BCP show higher electronic transfer rate with less polarity solvent.