화학공학소재연구정보센터
Journal of Industrial and Engineering Chemistry, Vol.112, 106-124, August, 2022
Physical structure, TD-DFT computations, and optical properties of hybrid nanocomposite thin film as optoelectronic devices
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HCl doped-copolymer of ortho phenylene diamine and meta phenylene diamine was prepared by using oxidative polymerization method with ferric chloride as an oxidizing agent in the existence of sodium dedocyl sulphate as a soft template. The microporous structure thin films of hybrid copolymer/ZrO2 nanocomposite [copolymer/ZrO2]NC were fabricated using a physical vapor deposition (PVD) method. The effect of addition of zirconium oxide nanoparticles [ZrO2]NPs on the physical properties of the copolymer was discussed in the light of crystallinity and optical properties. The average crystallite size of [ZrO2]NPs is around 40 nm. The copolymer showed an absorbance of 1.18 at the wavelength (λ) 374 nm, which increased to 1.26 at λ = 440 nm after glycine addition, also increased to 1.53 at λ = 486 nm after [ZrO2]NPs loading. Also, the significant changes in the absorption index and indirect/direct bandgap of the copolymer have been detected. The materials Studio 7.0 program on TDDFT/DMol3 was used to optimize the molecular structure and perform the frequency calculations for the crystal models and isolated molecules. The DFT-Gaussian09W-vibration values are quite similar to the experimental data either in the structure or in the optical properties. The improvements in optical properties were achieved and revealed the possibility of using the hybrid nanocomposite films in the polymers solar cell application.
  1. Petti L, Münzenrieder N, Vogt C, Faber H, Büthe L, Cantarella G, et al., Appl. Phys. Rev., 3, 021303 (2016)
  2. Hosny NM, Zoromba MS, Samir G, Alghool S, J. Mol. Struct., 1122, 117 (2016)
  3. Hosny NM, Nowesser N, Al-Hussaini AS, Zoromba MS, J. Mol. Struct., 1106, 479 (2016)
  4. Zoromba MS, El-Ghamaz NA, Alghool S, J. Inorg. Organomet. Polym., 25, 955 (2015)
  5. Noormohamadi A, Homayoonfal M, Mehrnia MR, Davar F, Ceram. Int., 43, 17174 (2017)
  6. Majedi A, Davar F, Abbasi A, J. Environ. Chem. Eng., 6, 701 (2018)
  7. Davar F, Majedi A, Mirzaei A, Ceram. Int., 44, 19377 (2018)
  8. Fang X, Xi Y, Jia H, Chen C, Wang Y, Song Y, et al., J. Ind. Eng. Chem., 88, 268 (2020)
  9. Cho S, Kim D, Yun Y, Lee J, Earmme T, Seo SY, et al., J. Ind. Eng. Chem., 92, 303 (2020)
  10. Khalili S, Chenari HM, Thin Solid Films, 741, 139031 (2022)
  11. Shinde HM, Kite SV, Shirke BS, Garadkar KM, J. Mater. Sci.-Mater. Electron., 32, 14235 (2021)
  12. Kim D, Li H, Lee MH, Kim K, Lim SN, Woo JY, et al., J. Power Sources, 484, 229254 (2021)
  13. Otitoju TA, Okoye PU, Chen G, Li Y, Okoye MO, Li S, J. Ind. Eng. Chem., 85, 34 (2020)
  14. Ghosh A, J. Clean Prod., 276, 123343 (2020)
  15. Alaaeddin MH, Sapuan SM, Zuhri MYM, Zainudin ES, Al-Oqla FM, Renew. Sust. Energ. Rev., 102, 318 (2019)
  16. Zoromba MS, Al-Hossainy AF, Abdel-Aziz MH, Synth. Met., 231, 34 (2017)
  17. Zoromba MS, Spectroc. Acta Pt. A-Molec. Biomolec. Spectr., 187, 61 (2017)
  18. Zoromba MS, Abdel-Aziz MH, Polymer, 120, 20 (2017)
  19. Zoromba MS, Abdel-Aziz MH, Bassyouni M, Bahaitham H, Al-Hossainy AF, J. Solid State Chem., 22, 3673 (2018)
  20. Salim T, Sun S, Wong LH, Xi L, Foo YL, Lam YM, J. Phys. Chem. C, 114, 9459 (2010)
  21. Hatchett DW, Josowicz M, Chem. Rev., 108, 746 (2008)
  22. Kite SV, Kadam AN, Sathe DJ, Patil S, Mali SS, Hong CK, et al., ACS Omega, 6, 17071 (2021)
  23. Samanta S, Roy P, Kar P, Ionics, 23, 937 (2017)
  24. Olgun U, Mustafa G, Gülfen, React. Funct. Polym., 77, 23 (2014)
  25. Samanta S, Poulomi R, Pradip K, Polym. Adv. Technol., 28, 797 (2017)
  26. Sagar S, Iqbal N, Maqsood A, Shahid M, Shah NA, Jamil T, et al., J. Compos. Mater., 49, 995 (2015)
  27. da Rocha Rodrigues R, da Silva RLCG, Caseli L, Peres LO, Adv. Colloid Interface Sci., 285, 102277 (2020)
  28. Hwang KH, Kim DH, Choi MH, Han JP, Moon DK, J. Ind. Eng. Chem., 34, 66 (2016)
  29. Al-Hossainy AF, Eid MR, Zoromba MS, J. Electron. Mater., 48, 8107 (2019)
  30. El-Aal MA, Mogharbel RT, Ibrahim A, Almutlaq N, Zoromba MS, Al- Hossainy AF, et al., J. Mol. Struct., 1250, 131827 (2022)
  31. Davar F, Hassankhani A, Loghman-Estarki MR, Ceram. Int., 39, 2933 (2013)
  32. Al-Hossainy AF, Sediq AY, Mahmoud SA, Electron. Mater. Lett., 17, 188 (2021)
  33. Abdel-Aziz MH, El-Ashtoukhy ESZ, Bassyouni M, Al-Hossainy AF, Fawzy EM, Abdel-Hamid SMS, et al., Carbon Lett., 31, 863 (2021)
  34. Almutlaq N, Al-Hossainy AF, Zoromba MS, J. Mol. Struct., 1227, 129712 (2021)
  35. Tu X, Xie Q, Xiang C, Zhang Y, Yao S, J. Phys. Chem. B, 109, 4053 (2005)
  36. Al-Hossainy AF, J. Electron. Mater., 50, 3800 (2021)
  37. Sahoo S, Shim JJ, J. Ind. Eng. Chem., 54, 205 (2017)
  38. Mansour H, El Halium EMFA, Alrasheedi NFH, Zoromba MS, Al-Hossainy AF, J. Mater. Sci.-Mater. Electron., 33, 5244 (2022)
  39. Sarkar AK, Roy PK, Asian J. Res. Chem., 12, 241 (2019)
  40. Almutlaq N, Al-Hossainy AF, Compos. Interfaces, 28, 879 (2021)
  41. Wachs IE, Roberts CA, Chem. Soc. Rev., 39, 5002 (2010)
  42. Ortéga F, Pope MT, Evans HT, Inorg. Chem., 36, 2166 (1997)
  43. Du Y, Zhang J, Peng P, Su H, Li S, Pang S, New J. Chem., 41 (2017)
  44. Calvo C, Faggiani R, Am. Mineral., 59, 1277 (1974)
  45. Kalogirou AS, Christoforou IC, Ioannidou HA, Manos MJ, Koutentis PA, RSC Adv., 4, 7735 (2014)
  46. Demircioglu Z, Ersanli CC, Sasmaz S, J. Mol. Struct., 1181, 25 (2019)
  47. Al-Hossainy AF, Zoromba MS, J. Mol. Struct., 1156, 83 (2018)
  48. Al-Hossainy AF, Ibrahim A, Mater. Sci. Semicond. Process, 38, 13 (2015)
  49. Mahmoud SA, Al-Dumiri AA, Al-Hossainy AF, Vacuum, 182, 109777 (2020)
  50. Tariq S, Khalid M, Raza A, Rubab SL, de Alcântara Morais SF, Khan MU, et al., J. Mol. Struct., 1207, 127803 (2020)
  51. Miar M, Shiroudi A, Pourshamsian K, Oliaey AR, Hatamjafari F, J. Chem. Res., 45, 147 (2021)
  52. Srivastava R, Sinha L, Karabacak M, Prasad O, Pathak SK, Asiri AM, et al., Spectroc. Acta Pt. A-Molec. Biomolec. Spectr., 136, 1205 (2015)
  53. Zare K, Shadmani N, Pournamdari E, J. Nanostructure Chem., 3, 1 (2013)
  54. Jeong BH, Hoek EMV, Yan Y, Subramani A, Huang X, Hurwitz G, et al., J. Membr. Sci., 294, 1 (2007)
  55. Al-Hossainy AF, Abdelaal RM, El Sayed WN, J. Mol. Struct., 1224, 128989 (2021)
  56. Mayor-Lopez MJ, Weber J, Chem. Phys. Lett., 281, 226 (1997)
  57. Grimme S, Antony J, Ehrlich S, Krieg H, J. Chem. Phys., 132, 154104 (2010)
  58. Li Q, Li Z, Adv. Sci., 4, 1600484 (2017)
  59. Mohammed G, El Sayed AM, Morsi WM, J. Phys. Chem. Solids, 115, 238 (2018)
  60. Attar A, Alharthy RD, Zwawi M, Algarni M, Albatati F, Bassyouni M, et al., J. Ind. Eng. Chem., 109, 230 (2022)
  61. El Azab IH, Gobouri AA, Altalhi TA, El-Sheshtawy HS, Almutlaq N, Maddah HA, et al., Optik, 247, 167971 (2021)
  62. Ibrahim SM, Bourezgui A, Al-Hossainy AF, J. Polym. Res., 27, 1 (2020)
  63. Durante N, Fortunelli A, Broyer M, Stener M, J. Phys. Chem. C, 115, 6277 (2011)
  64. Srinet R, Nandy S, Patel NR, Ecol. Inform., 52, 94 (2019)
  65. Ibrahim SM, Al-Hossainy AF, Chem. Pap., 75, 297 (2021)
  66. Mahani NM, Medbiotech J., 5, 37 (2021)
  67. Sakr GB, Yahia IS, Fadel M, Fouad SS, Romcevic N, J. Alloy. Compd., 507, 557 (2010)
  68. Hodgson JN, Optical absorption and dispersion in solids, Butler & Tanner Ltd., Lonodon, 2012.
  69. Priya MK, Revathi BK, Renuka V, Sathya S, Asirvatham PS, Mater. Today- Proc., 8, 37 (2019)
  70. Tolba MS, Al-Hossainy AF, Kamal AM, Eldean, Younis O, Asian. J. Org. Chem., 11, e2021008 (2022)
  71. Sudha BMM, Kumar D, Part. Sci. Technol., 32, 624 (2014)
  72. Cui H, Li Q, Gao S, Shang JK, J. Ind. Eng. Chem., 18, 1418 (2012)
  73. Mahmoud SA, Al-Hossainy AF, Shaaban ER, Int. J. Energy Res., 45, 20258 (2021)
  74. Eymur S, Tugluoglu N, Apaydın A, Akın U, Yüksel OF, ECS J. Solid. State. Sci. Technol., 10, 051001 (2021)
  75. Kite SV, Sathe DJ, Patil SS, Bhosale PN, Garadkar KM, Mater. Res. Express, 6, 026411 (2018)