Combined Experimental and DFT-TDDFT Characterization Studies of Crystalline Mesoporous-Assembled [ZrO2]NPs and [DPPP + Gly/ZrO2]C Nanocomposite Thin Film


[(Z)-2-((1,3-bis(diphenyl phosphaneyl) propylidene) amino) acetic acid/Zirconium oxide nanoparticles] composites thin film [DPPP + Gly/ZrO2]C is synthesized by utilizing physical vapor deposition (PVD) with a speed rate of 2000 rpm/30 s. The optimization of the samples was performed using density functional theory (DFT) by DMol3 and Cambridge Serial Total Energy Package (CASTEP) program. The [DPPP + Gly/ZrO2]C nanocomposite thin film is examined by different techniques including scanning electron microscope (SEM), X-ray diffraction (XRD), proton nuclear magnetic resonance (1HNMR), and Fourier transform infrared (FT-IR). The [DPPP + Gly/ZrO2]C nanocomposite thin film with the thickness (150 ± 5 nm) is fabricated at optimization conditions. The optical constants (refractive index, \(n\left(\lambda \right)\), extinction coefficient, \(k\left(\lambda \right)\), dielectric constants (\({\epsilon }_{1}\left(\lambda \right)\) and \({\epsilon }_{2}\left(\lambda \right)\)) and optical conductivity (\({\sigma }_{1}\left(\lambda \right)\) and \({\sigma }_{2}\left(\lambda \right)\))) for [DPPP + Gly/ZrO2]C nanocomposite thin film are computed and compared by using experiment and CATSTEP methods. The optical properties of simulated FTIR, XRD, and CATSTEP of the considered fiber nanocomposites are in somewhat compatible with the experimental study. The nano nanocomposite thin films present a promising result to be a good candidate for optoelectronics and solar cell applications.

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  1. 1.

    Liu, Q., Wang, D., Li, Z., et al.: Recent developments in the flame-retardant system of epoxy resin. Materials 13, 2145 (2020)

    CAS  Google Scholar 

  2. 2.

    Hassan, F.S., Al-Hossainy, A.F., Mohamed, A.E.: Diphosphine compounds, part III: UV/Visible spectroscopy and novel routes to functionalized diphosphine-M(CO)6 complexes (M = W, Mo, or Cr). Phosphorus Sulfur 184, 2996–3022 (2009)

    CAS  Google Scholar 

  3. 3.

    Morris, L.J., Hill, M.S., Mahon, M.F., et al.: Alkaline-earth derivatives of diphenylphosphine–borane. Organometallics (2020)

  4. 4.

    Al-Hossainy, A., Ibrahim, A.: Facile synthesis, x ray single crystal and optical characterizations of Cu-diphenylphosphino-methane organic crystalline semi-conductors. J. Optoelectron. Adv. Mater. 16, 1472–1480 (2014)

    CAS  Google Scholar 

  5. 5.

    Ray, S.S., Kuruma, M.: Halogen-Free Flame-Retardant Polymers: Next-generation Fillers for Polymer Nanocomposite Applications, vol. 294. Springer Nature, Switzerland (2020)

    Google Scholar 

  6. 6.

    Awad, I.M., Hassan, F.S., Mohamed, A.E., et al.: Diphosphine compounds: part I. novel biologically active 1,1′bis-AND/OR 1, 2-cis-(diphenylphosphino-) ethene and their complexes [M (CO) n {Ph2P (CHn) nPPh2}] & [Cu (Cl) 2 {Ph2P (CHn) nPPh2}],(M = W, Mo, Crn = 1, 2… n). Phosphorus Sulfur. 179, 1251–1266 (2004)

  7. 7.

    Li, Z., Hu, J., Yang, L., et al.: Integrated POSS-dendrimer nanohybrid materials: current status and future perspective. Nanoscale 12, 11395–11415 (2020)

    CAS  Google Scholar 

  8. 8.

    Al-Hossainy, A.F., Eid, M.R., Zoromba, M.S.. Structural: DFT, optical dispersion characteristics of novel [DPPA-Zn-MR (Cl)(H2O)] nanostructured thin films. Mater. Chem. Phys. 232, 180–192 (2019)

    CAS  Google Scholar 

  9. 9.

    Chuah, L., Hassan, Z., Bakhori, S.M., et al.: Optical Analysis of nanocrystalline ZnO films coated on porous silicon by radio frequency (RF) magnetron sputtering. Compos. Interface 18(5), 441–448 (2011)

    CAS  Google Scholar 

  10. 10.

    Swaminathan, G., Palanisamy, C., Chidambaram, G., et al.: Enhancing the interfacial strength of glass/epoxy composites using ZnO nanowires. Compos. Interface 25(2), 151–168 (2018)

    CAS  Google Scholar 

  11. 11.

    Zoromba, M.S., Al-Hossainy, A.: Doped poly (o-phenylenediamine-co-p-toluidine) fibers for polymer solar cells applications. Sol. Energy 195, 194–209 (2020)

    CAS  Google Scholar 

  12. 12.

    Sharma, G., Sehgal, P., Narula, A.K.: Luminescent lanthanide sensors and lanthanide doped upconversion nanoparticles: current status and future expectations. Reviews in Fluorescence 2015. Springer, Switzerland, pp. 269–299 (2016)

  13. 13.

    Chen, H., Yin, J.: Synthesis and characterization of hyperbranched polyimides with good organosolubility and thermal properties based on a new triamine and conventional dianhydrides. J. Polym. Sci. A1 40, 3804–3814 (2002)

    CAS  Google Scholar 

  14. 14.

    Layani, M., Wang, X., Magdassi, S.: Novel materials for 3D printing by photopolymerization. Adv. Mater. 30, 1706344 (2018)

    Google Scholar 

  15. 15.

    Abdel-Aziz, M., Zoromba, M.S., Bassyouni, M., et al.: Synthesis and characterization of Co-Al mixed oxide nanoparticles via thermal decomposition route of layered double hydroxide. J. Mol. Struct. 1206, 127679 (2020)

    CAS  Google Scholar 

  16. 16.

    Guo, W., Zhao, Y., Wang, X., et al.: Multifunctional epoxy composites with highly flame retardant and effective electromagnetic interference shielding performances. Compos. Part B-Eng. 192, 107990 (2020)

    CAS  Google Scholar 

  17. 17.

    Sakthivel, S., Saritha, D., Baskaran, V.: Bio-compatibility of zirconia (ZrO2) ceramic thin films. J. Pure Appl. Ind. Phys. 4(4), 149–167 (2014)

    Google Scholar 

  18. 18.

    Yang, Y., Yang, H., Yang, M., et al.: Amperometric glucose biosensor based on a surface treated nanoporous ZrO2/chitosan composite film as immobilization matrix. Anal. Chim. Acta 525(2), 213–220 (2004)

    CAS  Google Scholar 

  19. 19.

    Moon, Y.T., Park, H.K., Kim, D.K., et al.: Preparation of monodisperse and spherical zirconia powders by heating of alcohol–aqueous salt solutions. J. Am. Ceram. Soc. 78(10), 2690–2694 (1995)

    CAS  Google Scholar 

  20. 20.

    Žalga, A., Abakevičienė, B., Žarkov, A., et al.: On the properties of yttria-stabilized zirconia thin films prepared by sol-gel method. Mater. Sci. 17(2), 191–196 (2011)

    Google Scholar 

  21. 21.

    Ibrahim, S.M., Bourezgui, A., Al-Hossainy, A.F.: Novel synthesis, DFT and investigation of the optical and electrical properties of carboxymethyl cellulose/thiobarbituric acid/copper oxide [CMC + TBA/CuO] C nanocomposite film. J. Polym. Res. 27(9), 1–18 (2020)

    Google Scholar 

  22. 22.

    Ahmad, M.S., Khalid, M., Shaheen, M.A., et al.: Synthesis and XRD, FT-IR vibrational, UV–Vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: a synergistic experimental-computational analysis. J. Phys. Chem. Solids 115, 265–276 (2018)

    CAS  Google Scholar 

  23. 23.

    Wang, X., Selvam, P., Lv, C., et al.: A theoretical study on the cyclopropane adsorption onto the copper surfaces by density functional theory and quantum chemical molecular dynamics methods. J. Mol. Catal. A: Chem. 220(2), 189–198 (2004)

    CAS  Google Scholar 

  24. 24.

    Mao, Y., Yuan, J., Zhong, J.: Comparison study on the electronic structure of smallest (2, 2) carbon nanotube by ultra-soft pseudo-potential and all-electron methods. J. Comput. Theor. Nanosci. 8(10), 1920–1924 (2011)

    CAS  Google Scholar 

  25. 25.

    Rodriguez, J.A., Hanson, J.C., Chaturvedi, S., et al.: Studies on the behavior of mixed-metal oxides: structural, electronic, and chemical properties of β-FeMoO4. J. Phys. Chem. B 104(34), 8145–8152 (2000)

    CAS  Google Scholar 

  26. 26.

    Thabet, H.K., Al-Hossainy, A., Imran, M.: Synthesis, characterization, and DFT modeling of novel organic compound thin films derived from 2-amino-4-(2-hydroxy-3-methoxyphenyl)-4H-thiazolo [3, 2-a][1, 3, 5] triazin-6 (7H)-one. Opt. Mater. 105, 109915 (2020)

    CAS  Google Scholar 

  27. 27.

    Hassan, F.S., Al-Hossainy, A.F., Mohamed, A.E.: Diphosphine compounds, part III: UV/Visible spectroscopy and novel routes to functionalized diphosphine-M (CO) 6 complexes (M = W, Mo, or Cr). Phosphorus Sulfur Silicon 184, 2996–3022 (2009)

  28. 28.

    Badr, A., El-Amin, A., Al-Hossainy, A.: Synthesis and optical properties for crystals of a novel organic semiconductor [Ni (Cl)2{(Ph2P)2CHC(R1R2)NHNH2}]. Eur Phys. J. B Condens. Matter Complex Syst. 53, 439–448 (2006)

    CAS  Google Scholar 

  29. 29.

    Sreethawong, T., Ngamsinlapasathian, S., Yoshikawa, S.: Synthesis of crystalline mesoporous-assembled ZrO2 nanoparticles via a facile surfactant-aided sol–gel process and their photocatalytic dye degradation activity. Chem. Eng. J. 228, 256–262 (2013)

    CAS  Google Scholar 

  30. 30.

    Zoromba, M.S., Al-Hossainy, A., Mahmoud, S., et al.: Improvement of the thermal stability and optical properties for poly (ortho phenylene diamine) using soft templates. J. Mol. Struct. 1221, 128792 (2020)

    CAS  Google Scholar 

  31. 31.

    Torraca, P.L., Bobinger, M., Servadio, M., et al.: On the frequency response of nanostructured thermoacoustic loudspeakers. Nanomaterials 8(10), 833 (2018)

    Google Scholar 

  32. 32.

    Anota, E.C., Villanueva, M.S., Cocoletzi, H.H.: Electronic properties of group III-A nitride sheets by molecular simulation. Physica Status Solidi C 7(7–8), 2252–2254 (2010)

    CAS  Google Scholar 

  33. 33.

    Al-Hossainy, A.F., Eid, M.R., Zoromba, M.S.: Structural, DFT, optical dispersion characteristics of novel [DPPA-Zn-MR(Cl)(H2O)] nanostructured thin films. Mater. Chem. Phys. 232, 180–192 (2019)

    CAS  Google Scholar 

  34. 34.

    Kaczmarczyk, B.: FTIR study of conjugation in selected aromatic polyazomethines. J. Mol. Struct. 1048, 179–184 (2013)

    CAS  Google Scholar 

  35. 35.

    Al-Hossainy, A., Thabet, H.K., Zoromba, M.S., Ibrahim, A.: Facile synthesis and fabrication of a poly (ortho-anthranilic acid) emeraldine salt thin film for solar cell applications. New J. Chem. 42, 10386–10395 (2018)

    CAS  Google Scholar 

  36. 36.

    Ahmad, A., Arof, A.: XRD, conductivity and FTIR studies on LiI-Li2WO4-Li3PO4 prepared by low temperature sintering. Ionics 10(3–4), 200–205 (2004)

    CAS  Google Scholar 

  37. 37.

    Abd-Elmageed, A., Ibrahim, S., Bourezgui, A., Al-Hossainy, A.: Synthesis, DFT studies, fabrication, and optical characterization of the [ZnCMC] TF polymer (organic/inorganic) as an optoelectronic device. New J. Chem. (2020)

  38. 38.

    Branca, C., D’Angelo, G., Crupi, C., et al.: Role of the OH and NH vibrational groups in polysaccharide-nanocomposite interactions: a FTIR-ATR study on chitosan and chitosan/clay films. Polymer 99, 614–622 (2016)

    CAS  Google Scholar 

  39. 39.

    Ibrahim, S.M., Bourezgui, A., Abd-Elmageed, A., Kacem, I., Al-Hossainy, A.F.: Structural and optical characterization of novel [ZnKCMC] TF for optoelectronic device applications. J. Mater. Sci.: Mater. Electron. 1–15 (2020)

  40. 40.

    Kurosu, M., Li, K.: New chiral derivatizing agents: convenient determination of absolute configurations of free amino acids by 1H NMR. Org. Lett. 11(4), 911–914 (2009)

    CAS  Google Scholar 

  41. 41.

    Al-Hossainy, A.F., Thabet, H.K., Zoromba, M.S., Ibrahim, A.: Facile synthesis and fabrication of a poly (ortho-anthranilic acid) emeraldine salt thin film for solar cell applications. New J. Chem. 42, 10386–10395 (2018)

    CAS  Google Scholar 

  42. 42.

    Al-Hossainy, A.F., Ibrahim, A.: Synthesis, structural and optical properties of novel 3-(3, 5-dimethyl-1H-pyrazol-1-yl)-1-(diphenylphosphino)-2-((diphenylphosphino) methyl)-3-methylbutanone-1, 2-diphenylethane-1, 2-diamine tungsten dicarbonyl (PyrPMB-W) nanostructure thin film. Opt. Mater. 46, 131–140 (2015)

    CAS  Google Scholar 

  43. 43.

    Yang, H., Yan, R., Chen, H., Lee, D.H., Zheng, C.: Characteristics of hemicellulose, cellulose and lignin pyrolysis. Fuel 86, 1781–1788 (2007)

    CAS  Google Scholar 

  44. 44.

    Rebouillat, S., Pla, F.: State of the art manufacturing and engineering of nanocellulose: a review of available data and industrial applications. J. Biomater. Nanobiotechnol. 4, 165 (2013)

    Google Scholar 

  45. 45.

    Rastsvetaeva, R., Pushcharovskii, D.Y., Spiridonov, E., Gekimyants, V.: Tazheranite and calzirtite: structural-mineralogical similarity and distincton. Doklady Akademii Nauk, Moscow, pp. 529–531 (1998)

  46. 46.

    Artioli, G., Kvick, Å: Synchrotron X-ray Rietveld study of perlialite, the natural counterpart of synthetic zeolite-L. Eur. J. Mineral. 2, 749–760 (1990)

    CAS  Google Scholar 

  47. 47.

    Aghabeygi, S., Khademi-Shamami, M.: ZnO/ZrO2 nanocomposite: sonosynthesis, characterization and its application for wastewater treatment. Ultrason. Sonochem. 41, 458–465 (2018)

    CAS  Google Scholar 

  48. 48.

    Al-Hossainy, A.F., Zoromba, M.S.: Doped-poly (para-nitroaniline-co-aniline): synthesis, semiconductor characteristics, density, functional theory and photoelectric properties. J. Alloys Compd. 789, 670–683 (2019)

    CAS  Google Scholar 

  49. 49.

    Zoromba, M.S., Tashkandi, M., Alshehri, A., Abdel-Aziz, M., Bassyouni, M., Mahmoud, S., Slimane, A.B., Al-Hossainy, A.: Polymer solar cell based on doped o-anthranilic acid and o-aminophenol copolymer. Opt. Mater. 104, 109947 (2020)

    CAS  Google Scholar 

  50. 50.

    Patel, J.Z., van Bruchem, J., Laitinen, T., et al.: Revisiting 1, 3, 4-oxadiazol-2-ones: utilization in the development of ABHD6 inhibitors. Bioorg. Med. Chem. 23(19), 6335–6345 (2015)

    CAS  Google Scholar 

  51. 51.

    Almutlaq, N., Al-Hossainy, A.: Novel synthesis, structure characterization, DFT and investigation of the optical properties of diphenylphosphine compound/zinc oxide [DPPB + ZnO] C nanocomposite thin film. Compos. Interfaces (2020).

  52. 52.

    Rezazadeh, S., Ebrahimi, A.: A computational study on the hydride transfer mechanism between nicotinamide and menadione. ChemistrySelect 3(42), 11977–11985 (2018)

    CAS  Google Scholar 

  53. 53.

    Eid, M.R., Al-Hossainy, A.F.. Synthesis: DFT calculations, and heat transfer performance large-surface TiO2: ethylene glycol nanofluid and coolant applications. Eur. Phys. J. Plus 135(7), 596 (2020)

    CAS  Google Scholar 

  54. 54.

    Wei, H., Yan, X., Li, Y., et al.: Electrochromic poly (DNTD)/WO3 nanocomposite films via elector polymerization. J. Phys. Chem. C 116(30), 16286–16293 (2012)

    CAS  Google Scholar 

  55. 55.

    Ibrahim, A., Abdel-Aziz, M., Zoromba, M.S., Al-Hossainy, A.: Structural, optical, and electrical properties of multi-walled carbon nanotubes/polyaniline/Fe3O4 ternary nanocomposites thin film. Synth. Met. 238, 1–13 (2018)

    CAS  Google Scholar 

  56. 56.

    Chahal, R.P., Mahendia, S., Tomar, A., et al.: γ-Irradiated PVA/Ag nanocomposite films: materials for optical applications. J. Alloys Compd. 538, 212–219 (2012)

    CAS  Google Scholar 

  57. 57.

    Clark, S.J., Segall, M.D., Pickard, C.J., et al.: First principles methods using CASTEP. Z. Kristallographie Crystall. Mater. 220(5–6), 567–570 (2005)

    CAS  Google Scholar 

  58. 58.

    Abdel-Aziz, M., Al-Hossainy, A., Ibrahim, A., Abd El-Maksoud, S., Zoromba, M.S., Bassyouni, M., Abdel-Hamid, S., Abd-Elmageed, A., Elsayed, I., Alqahtani, O.: Synthesis, characterization and optical properties of multi-walled carbon nanotubes/aniline-o-anthranilic acid copolymer nanocomposite thin films. J. Mater. Sci.: Mater. Electron. 29, 16702–16714 (2018)

    CAS  Google Scholar 

  59. 59.

    Papadimitrakopoulos, F., Wisniecki, P., Bhagwagar, D.E.: Mechanically attrited silicon for high refractive index nanocomposites. Chem. Mater. 9(12), 2928–2933 (1997)

    CAS  Google Scholar 

  60. 60.

    Ibrahim, S.M., Al-Hossainy, A.F.: Synthesis, structural characterization, DFT, kinetics and mechanism of oxidation of bromothymol blue: application to textile industrial wastewater treatment. Chem. Pap. (2020).

  61. 61.

    Al-Hossainy, A.F., Ibrahim, A., Zoromba, M.S.: Synthesis and characterization of mixed metal oxide nanoparticles derived from Co–Cr layered double hydroxides and their thin films. J. Mater. Sci.: Mater. Electron. 30(12), 11627–11642 (2019)

    CAS  Google Scholar 

  62. 62.

    Abd-Elmageed, A., Al-Hossainy, A., Fawzy, E., Almutlaq, N., Eid, M.R., Bourezgui, A., Abdel-Hamid, S., Elsharkawy, N., Zwawi, M., Abdel-Aziz, M.: Synthesis, characterization and DFT molecular modeling of doped poly (para-nitroaniline-co-para-toluidine) thin film for optoelectronic devices applications. Opt. Mater. 99, 109593 (2020)

    CAS  Google Scholar 

  63. 63.

    Mock, J.J., Smith, D.R., Schultz, S.: Local refractive index dependence of plasmon resonance spectra from individual nanoparticles. Nano Lett. 3(4), 485–491 (2003)

    CAS  Google Scholar 

  64. 64.

    Kacem, I., Daoudi, M., Dridi, W., et al.: Effects of neutron–gamma radiation on the free radical contents in epoxy resin: upconversion luminescence and structural stabilization. Appl. Phys. A 125(11), 758 (2019)

    Google Scholar 

  65. 65.

    Zoromba, M.S., Abdel-Aziz, M., Bassyouni, M., Bahaitham, H., Al-Hossainy, A.: Poly (o-phenylenediamine) thin film for organic solar cell applications. J. Solid State Electrochem. 22, 3673–3687 (2018)

    CAS  Google Scholar 

  66. 66.

    Al-Hossainy, A.F., Abd-Elmageed, A., Ibrahim, A.T.A.: Synthesis, structural and optical properties of gold nanoparticle-graphene-selenocysteine composite bismuth ultrathin film electrode and its application to Pb (II) and Cd (II) determination. Arab. J. Chem. 12, 2853–2863 (2019)

    CAS  Google Scholar 

  67. 67.

    Mohammed, G., El Sayed, A.M., Morsi, W.: Spectroscopic, thermal, and electrical properties of MgO/polyvinyl pyrrolidone/polyvinyl alcohol nanocomposites. J. Phys. Chem. Solids 115, 238–247 (2018)

    CAS  Google Scholar 

  68. 68.

    Al-Hossainy, A., Zoromba, M.S., El-Gammal, O., El-Dossoki, F.I.: Density functional theory for investigation of optical and spectroscopic properties of zinc-quinonoid complexes as semiconductor materials. Struct. Chem. 30, 1365–1380 (2019)

    CAS  Google Scholar 

  69. 69.

    Stewart, J., Clark, M.D., Segall, C.J., Pickard, P.J., Hasnip, Matt, I.J., Probert, K., Refson, Mike, C.: Payne. First principles methods using CASTEP. Z. Kristallographie Crystall. Mater. 220, 5–6 (2009).

  70. 70.

    Al-Hossainy, A., Bassyouni, M., Zoromba, M.S.: Elucidation of electrical and optical parameters of poly(o-anthranilic acid)-poly (o-amino phenol)/copper oxide nanocomposites thin films. J. Inorg. Organomet. Polym. Mater. 28, 2572–2583 (2018)

    CAS  Google Scholar 

  71. 71.

    Wan, J.F., Wang, J.N.: Structure dependence of optical spectra of ferromagnetic Heusler alloy Ni–Mn–Ga. Physica B 355, 172–175 (2005)

    CAS  Google Scholar 

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Al-Hossainy, A.F., Sediq, A.Y. & Mahmoud, S.A. Combined Experimental and DFT-TDDFT Characterization Studies of Crystalline Mesoporous-Assembled [ZrO2]NPs and [DPPP + Gly/ZrO2]C Nanocomposite Thin Film. Electron. Mater. Lett. 17, 188–206 (2021).

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  • Nanocomposite
  • Thin film
  • DFT computations
  • Optical properties