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Alaa Attar,Rima D. Alharthy,Mohammed Zwawi,Mohammed Algarni,Faisal Albatati,Mohamed Bassyouni,Mohamed Helmy Abdel-Aziz,Mohamed Shafick Zoromba,A.F. Al-Hossainy 한국공업화학회 2022 Journal of Industrial and Engineering Chemistry Vol.109 No.-
A novel ZrO2-(aniline (AN) and p-nitroaniline (PNAn)) copolymer hybrid nanocomposite [An + PNAn/ZrO2]NC as a powder was synthesized and prepared as a thin film using the Sol-Gel spin coating tool. Optical energy bandgaps calculated by Tauc’s equation are 2.307 eV and 1.711 eV for the[An + PNAn]BD as a blend and [An + PNAn/ZrO2]NC films, respectively. Whereas the bandgaps calculatedby DFT (DMol3) are 2.396 eV and 1.696 eV for the [An + PNAn]BD and [An + PNAn/ZrO2]NC films, respectively. The blend and hybrid nanocomposite films exhibit non-ohmic current-voltage (I–V) behavior. Atlow temperatures, the conduction mechanism in [An + PNAn]BD is Schottky emission, but the Poole–Frenkel effect is prominent in ZrO2-doped films at high temperatures. The simulated values for the opticalproperties produced by CATSTEP in DFT are in good agreement with the experimental results. The photovoltaicbehavior of the solar cell was investigated. The fill factor ranged from 18.59 to 51.82 %, and thepower conversion efficiency ranged from 4.275 to 7.125 % at illumination intensities of 60 and 240 mW/cm2, respectively. The computed negative values of EHOMO and ELUMO energies revealed the product stabilityas isolated molecules matrix. The values of the optical energy gap indicate that the products are insemiconductors range.