Structural and optical characterization of novel [ZnKCMC]TF for optoelectronic device applications

Abstract

A novel organic complex polymer thin film, Zn (Zinc)/KCMC (Keto Carboxymethyl cellulose) [ZnKCMC]TF was fabricated using Sol–Gel technique. Different characterization techniques for [ZnKCMC]TF (e.g. FTIR, UV–Vis, XRD, SEM) and optical properties were used. XRD analysis has determined the resulting structural properties of [ZnCMC]TF and CMC polymers. Molecular structure, vibrational spectrum, and optical properties have been optimized. The optimization was performed using density functional theory (DFT) by DMol3 and Cambridge Serial Total Energy Package (CASTEP) program. The two polymers chemical structure was confirmed by spectroscopic and structural properties for both KCMC and [ZnKCMC]TF, XRD results showed the same crystal structure (Monoclinic 2). KCMC has a grain size bigger than [ZnKCMC]TF. Furthermore, the Tauc’s equation results indicate clearly that the optical energy band gap values are reduced from 3.492 eV for [KCMC]TF to 3.149 eV for [ZnKCMC]TF. Optical constants (refractive index n, absorption index k, and optical conductivity) increase with photon energy. The optical properties of simulated FTIR, XRD, and CATSTEP are in significant agreement with the [KCMC]TF and [ZnKCMC]TF experimental study. The Polymer [ZnKCMC]TF presents a good candidate for optoelectronics and solar cell applications.