Investigating the Electronic and Optical Characteristics of New Nanocomposites for Flexible Optoelectronics Nanodevices

Abstract

This work aims to design of PEO/CuO new structures and investigating optical, and electronic characteristics to use in various electronic and optoelectronics devices like diodes, transistors, photovoltaic cell, electronic gates, sensors and other electronics devices. Using the B3LYP-DFT with a suitable 6-31G basis set for pure PEO and SDD basis set for nanocomposite, a good optimization structure for the predicted nanocomposites was obtained. Geometrical values that have been calculated. The results indicated that the studied nanocomposite need small energy to become cationdue to ionization potential is decrease with addition nanoparticle to the pure PEO, but the electronic affinity is an increase with addition nanoparticles to the pure PEO. When compared to other nanocomposite, the total ground state energy of PEO has the highest value of total energy, but ET dropped with the addition of nanoparticles to pure PEO. With the addition of nanoparticles to pure PEO, the hardness decreases, making nanocomposite softer, lowering a species' barrier to losing electrons. The studied nonocomposite direct electronic transition from the valence to conduction band with wave length falls within the solar spectrum range. The results revealed that the (PEO-CuO) nanocomposite has a wide range of applications in the fields of electronics and photo-electronics.