화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Journal of Industrial and Engineering Chemistry, Vol.109, 230-244, May, 2022
DOI10.1016/j.jiec.2022.02.011  Export Citation
Fabrication, characterization, TD-DFT, optical and electrical properties of poly (aniline-co-para nitroaniline)/ZrO2 composite for solar cell applications
Alaa Attar1, Rima D. Alharthy2, Mohammed Zwawi1, Mohammed Algarni1, Faisal Albatati1, Mohamed Bassyouni3, 4, Mohamed Helmy Abdel-Aziz5, 6, †, Mohamed Shafick Zoromba5, 7, and A.F. Al-Hossainy8
  • 1Mechanical Engineering Department, King Abdulaziz University, Rabigh 21911, Saudi Arabia
  • 2Department of Chemistry, Science and Arts College, Rabigh Campus, King Abdulaziz University, Jeddah 21577, Saudi Arabia
  • 3Department of Chemical Engineering, Faculty of Engineering, Port Said University, Port Fouad 42511, Egypt
  • 4Materials Science Program, University of Science and Technology, Zewail City of Science and Technology, October Gardens, 6th of October, Giza 12578, Egypt
  • 5Chemical and Materials Engineering Department, King Abdulaziz University, Rabigh 21911, Saudi Arabia
  • 6Chemical Engineering Department, Faculty of Engineering, Alexandria University, Alexandria 21544, Egypt
  • 7Chemistry Department, Faculty of Science, 23 December Street, 42521, Port-Said University, Port-Said, Egypt
  • 8Chemistry Department, Faculty of Science, New Valley University, 72511 Al-Wadi Al-Gadid, Al-Kharga, Egypt
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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 calculated by 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. At low 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 optical properties produced by CATSTEP in DFT are in good agreement with the experimental results. The photovoltaic behavior of the solar cell was investigated. The fill factor ranged from 18.59 to 51.82 %, and the power 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 stability as isolated molecules matrix. The values of the optical energy gap indicate that the products are in semiconductors range.
Keywords:[An+PNAn/ZrO2]NC;Hybrid nanocomposite;Thin films;Structural properties;Optical properties;Photovoltaic behavior
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