Abstract
In this work, studying the effect of adding nanoparticles on the optimized geometrical parameters, electronic and spectroscopic properties of pure (PMMA), (PMMA-Al2O3), (PMMA-ZrO2), (PMMA-Al2O3-Ag) and (PMMA-ZrO2-Ag) nanocomposites were investigated. The electronic and structural properties involved the (energy gap, fermi energy, electrophilic index and chemical potential). The spectral properties included the IR and UV–Visible. The studied nanocomposites were designed by the Gaussian View 0.5 program then relaxed by performing the B3LYP-DFT hybrid functional together with SDD basis sets for nanocomposites) by Gaussian 0.9 package of programs to study and analyze of ground state and spectroscopic properties of structures. The values of energy gap showed that the Eg decreases and Fermi energy EF increases with adding of the nanoparticles to polymer. In general, most of the studied nanocomposites have direct electronic transition from the valence to conduction band with wavelength lies in the range of solar spectrum. Finally, studied nanocomposites can be used in many optoelectronics applications.
Similar content being viewed by others
References
R.P. Chahal, S. Mahendia, A.K. Tomar, S. Kumar, Appl. Sci. Lett. 2, 68 (2016)
C.V.S. Reddy, X. Han, Q.-Y. Zhu, L.-Q. Mai, W. Chen, Microelectron. Eng. 83, 281 (2006)
A. Hashim, A. Hadi, Novel pressure sensors made from nanocomposites (biodegradable polymers–metal oxide nanoparticles): fabrication and characterization. Ukr. J. Phys. (2018). https://doi.org/10.15407/ujpe63.8.754
A. Hashim, A. Hadi, A novel piezoelectric materials prepared from (carboxymethyl cellulose-starch) blend-metal oxide nanocomposites. Sen. Lett. (2017). https://doi.org/10.1166/sl.2017.3910
A. Hashim, Q. Hadi, Novel of (niobium carbide/polymer blend) nanocomposites: fabrication and characterization for pressure sensor. Sens. Lett. (2017). https://doi.org/10.1166/sl.2017.3892
K.J. Kadhim, I.R. Agool, A. Hashim, Effect of zirconium oxide nanoparticles on dielectric properties of (PVA-PEG-PVP) blend for medical application. J. Adv. Phys. (2017). https://doi.org/10.1166/jap.2017.1313
K.J. Kadhim, I.R. Agool, A. Hashim, Synthesis of (PVA-PEG-PVP-TiO2) nanocomposites for antibacterial application. Mater. Focus (2016). https://doi.org/10.1166/mat.2016.1371
A. Hashim, M.A. Habeeb, A. Hadi, Q.M. Jebur, W. Hadi, Fabrication of novel (PVA-PEG-CMC-Fe3O4) magnetic nanocomposites for piezoelectric applications. Sens. Lett. (2017). https://doi.org/10.1166/sl.2018.3935
A.J. Kadham, D. Hassan, N. Mohammad, A. Hashim, Fabrication of (polymer blend-magnesium oxide) nanoparticle and studying their optical properties for optoelectronic applications. Bull. Electr. Eng. Inform. (2018). https://doi.org/10.11591/eei.v7i1.839
A. Hashim, H. Abduljalil, H. Ahmed, Analysis of optical, electronic and spectroscopic properties of (biopolymer-SiC) nanocomposites for electronics applications, Egypt. J. Chem. (2019). https://doi.org/10.21608/EJCHEM.2019.7154.1590
M.M. El-Desoky, I.M. Morad, M.H. Wasfy, A.F. Mansour, J. Appl. Phys. 9, 5 (2017)
P. Guggilla, A. Chilvery, R. Powell, Res. Rev.: J. Mat. Sci. 5, 1 (2017)
M. Rashidian, D. Dorranian, J. Theor. Appl. Phys. 8, 121 (2014)
P. Lutsyk, L. Dzura, A. Kutsenko, Y. Vertsimakha, J. Sworakowski, Semi. Phys.: Quant. Elec. Optoelect. 8, 3 (2005)
F.L. Rashid, A. Hashim, M.A. Habeeb, S.R. Salman, H. Ahmed, Preparation of PS-PMMA copolymer and study the effect of sodium fluoride on its optical properties. J. Eng. Appl. Sci. 8(5), 137–139 (2013)
A. Hashim, K.H.H. Al-Attiyah, S.F. Obaid, Fabrication of novel (biopolymer blend-lead oxide nanoparticles) nanocomposites: structural and optical properties for low cost nuclear radiation shielding. Ukr. J. Phys. (2019). https://doi.org/10.15407/ujpe64.2.157
H.H. Mahdi, Euro. J. Adv. Eng. Tech Not. 4, 10 (2017)
K.H.H. Al-Attiyah, A. Hashim, S.F. Obaid, Fabrication of novel (carboxy methyl cellulose–polyvinylpyrrolidone–polyvinyl alcohol) /lead oxide nanoparticles: structural and optical properties for gamma rays shielding applications. Int. J. Plast. Technol. (2019). https://doi.org/10.1007/s12588-019-09228-5
O. Gurler, U.A. Tarim, Act. Phys. Polo. A 130, 1 (2016)
I.R. Agool, F.S. Mohammed, A. Hashim, The effect of magnesium oxide nanoparticles on the optical and dielectric properties of (PVA-PAA-PVP) blend. Adv. Environ. Biol. 9(11), 1–11 (2015)
S. Agarwal, Y.K. Saraswat, V.K. Saraswat, Open. Phys. J. 3, 63–72 (2016)
A. Hashim, M.A. Habeeb, Synthesis and Characterization of Polymer Blend-CoFe2O4 Nanoparticles as a Humidity Sensors For Different Temperatures. Trans. Electr. Electron. Mater. (2019). https://doi.org/10.1007/s42341-018-0081-1
F.L. Rashid, A. Hadi, N.H. Al-Garah, A. Hashim, Novel phase change materials, MgO nanoparticles, and water based nanofluids for thermal energy storage and biomedical applications. Int. J. Pharm. Phytopharmacol. Res. 8(1), 46–56 (2018)
N.H. Al-Garah, F.L. Rashid, A. Hadi, A. Hashim, Synthesis and characterization of novel (organic–inorganic) nanofluids for antibacterial, antifungal and heat transfer applications. J. Bionanosci. (2018). https://doi.org/10.1166/jbns.2018.1538
S. Hadi, A. Hashim, A. Jewad, Optical properties of (PVA-LiF) composites. Aust. J. Basic Appl. Sci. 5(9), 2192–2195 (2011)
A. Hashim, M.A. Habeeb, A. Khalaf, A. Hadi, Fabrication of (PVA-PAA) blend-extracts of plants bio-composites and studying their structural, electrical and optical properties for humidity sensors applications. Sens. Lett. 15, 589–596 (2017). https://doi.org/10.1166/sl.2017.3856
J. Cao, J.W. Xie, X. Zhang, J. Zhou, J.W. Yuan, C.G. Jhun, J. Nanoelectron. Optoelectron. 11, 56 (2016)
M.C. George, M.A. Rodriguez, M.S. Kent, G.L. Brennecka, P.E. Hopkins, J. Heat Transf. 138, 024505 (2015)
H. Mortazavian, C.J. Fennel, F.D. Blum, Macromolecules 49, 4211 (2016)
S. Jiang, Y. Zhu, Y. Hu, G. Chen, X. Shi, X. Qian, Polym. Adv. Technol. 27, 266 (2016)
I. Al-Saidi, F. Sadik, Adv. Mat. Phys. Chem. 6, 120 (2016)
S.T. Hung, A. Bhuyan, K. Schademan, J. Steverlynck, M.D. McCluskey, G. Koeckelberghs, K. Clays, M.G. Kuzyk, J. Chem. Phys. 144, 114902 (2016)
M. Rashidian, D. Dorranian, J. Theor, Appl. Phys. 8, 121 (2014)
T.J. Holmquist, J. Bradley, A. Dwivedi, D. Casem, Eur. Phys. J. 225, 343 (2016)
P. Hohenberg, W. Kohn, Phys. Rev. B 136, B864 (1964)
W. Kohn, L.J. Sham, Phys. Rev. A 140, A1133 (1965)
R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
A.D. Becke, J. Chem. Phys. 98, 5648 (1993)
U. Ali, K.J.B.A. Karim, N.A. Buang, Polym. Rev. 55, 678–705 (2015)
B. Cheng, J. Zhao, L. Xiao, Q. Cai, R. Guo, Y. Xiao, S. Lei, Sci. Rep. 5, 17859 (2015)
D.H. Lee, J.M. Kim, K.T. Lim, H.J. Cho, J.H. Bang, Y.S. Kim, Electron. Matt. Lett. 12, 276 (2016)
J. Jian, H. Chang, A. Vena, B. Sorli, Microsyst. Technol. 6(23), 1719–1725 (2015)
L. Lei, Y. Sun, C. Ai, J. Lu, D. Wen, X. Bai, Nanoscale Res. Lett. 10, 1 (2015)
T. Kawauchi, J. Kumaki, A. Kitaura, K. Okoshi, H. Kusanagi, K. Kobayashi, T. Sugai, H. Shinohara, E. Yashima, Angew. Chem. Int. Ed. 47, 515 (2008)
P.S. Hariharan, N. Subhashini, J. Vasanthalakshmi, S.P. Anthony, J. Fluoresc. 26, 703 (2008)
O. Solomeshch, N. Tessler, APL Mater. 4, 040702 (2016)
M. Charbonneau, R. Tiron, J. Buckley, M. Py, J. Barnes, S. Derrough, C. Constancias, C. Licitra, C. Sourd, G. Ghibaudo, B.D. Salvo, MRS Proc. 1250, G04 (2010)
Y. Du, B. Chen, K. Liu, X. Zhao, Z. Wang, H. Lin, Opt. Eng. 53, 057102 (2014)
Y. Kalachyova, O. Lyutakov, V. Prajzler, J. Tuma, J. Siegel, V. Švorčík, Polym. Compos. 35, 665 (2014)
Z. Zabihi, H. Araghi, Synth. Met. 217, 87 (2016)
M.F.H. Al-Kadhemy, A.A. Saeed, Caspian. J. Appl. Sci. Res. 1, 159 (2012)
V. Sahni, Quantal Density Functional Theory II: Approximation Methods and Applications (Springer-Verlag, Berlin, 2010).
N. Ira Levine, Quantum Chemistry, 6th edn. (Pearson Education Inc, Upper Saddle River, NJ, 2009).
W. Koch, M.C. Holthausen, A Chemist’s Guide to Density Functional Theory, 2nd edn. (Wiley-VCH Verlag GmbH, Weinheim, 2001).
B.K. Lipkowitz, R. Larter, R.T. Cundari, D.B. Boyd, Reviews in Computational Chemistry, vol. 21 (Wiley, Hoboken, NJ, 2005).
E. Jeffrey, R. Reimers, Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology (The University of Sydney, Camperdown, 2006).
C.D. Sherrill, Introduction to Electronic Structure Theory (Georgia Institute of Technology, Atlanta, GA, 2002).
H.F. Hameka, Quantum Mechanics (Library of Congress, Washington, DC, 2004).
M. Bendikov, B. Solouki, N. Auner, Y. Apeloig, Ionization potentials of silenes (R2Si=CR2). Experiment and theory. Organometallics 21, 1349–1354 (2002)
M. Kassaee, D. Keffer, W. Steele, J. Mol. Struct. Theochem. 802, 23 (2007)
J.W. Ochterski, Geometry Optimizations in Gaussian (Gaussian Incorporation, Wallingford, CT, 1999).
A. Hinchliffe, Molecular Modeling for Beginners (Wiley, Manchester, 2003).
Y.Z. Truhlar, Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions. J. Phys. Chem. 109, 5656–5667 (2005)
H.B. Hassan, A study of the electronic structure of germanabenzene molecules. M.Sc. Thesis, University of Babylon, College of Science, Department of Physics (2011).
M. Lee, Identifying an Unknown Compound by Infrared Spectroscopy (Chemical Education Resources Inc, Pennsylvania, 1997).
R. Gaudoin, W.M.C. Foulkes, CMTH Group, Ab initio calculations of the cohesive energy and the bulk modulus of aluminium. J. Phys.: Condens. Matter 14(38), 8787 (2008)
P. Tronc, Medium-range order and cohesive energy in GexSe1−x glasses. J. Phys. Fr. 51, 675–688 (1990)
M. Weinert, E. Wimmer, A.J. Freeman, Materials design application note. Phys. Rev. 26, 1–6 (2008)
M.A. Abdulsattar, Size effects of semiempirical large unit cell method in comparison with nanoclusters properties of diamond-structured covalent semiconductors. Phys. E. 41, 91679–91688 (2009)
H.W. Hugosson, A Theoretical Treatise on the Electronic Structure of Designer Hard Materials (Literature Publishes, Wilhelm, 2001).
H. Angham, H. Ahmed, M.A. Hayder, Novel (PMMA-ZrO2-Ag) nanocomposites: structural, electronic, optical properties as antibacterial for dental industries. Int. J. Emerg. Trends Eng. Res. (2019). https://doi.org/10.30534/ijeter/2019/01782019
H. Angham, H. Ahmed, M.A. Hayder, Novel (PMMA-Al2O3-Ag) nanocomposites: structural, electronic, optical properties as antibacterial for dental industries. Int. J. Emerg. Trends Eng. Res. (2019). https://doi.org/10.30534/ijeter/2019/04782019
H. Angham, H. Ahmed, M.A. Hayder, Analysis of structural and electronic, properties of novel (PMMA/Al2O3, PMMA/Al2O3-Ag, PMMA/ZrO2-Ag, PMMA-Ag) nanocomposites for low cost electronics and optics applications. Trans. Electr. Electron. Mater. (2019). https://doi.org/10.1007/s42341-019-00148-0
H. Ahmed, H. Ahmed, M.A. Hayder, Analysis of structural, electrical and electronic properties of (polymer nanocomposites/silicon carbide) for antibacterial application, Egypt. J. Chem. 62(4), 1167–1176 (2019). https://doi.org/10.21608/EJCHEM.2019.6241.1522
A. Hind, M.A. Hayder, H. Ahmed, Analysis of structural, optical and electronic properties of polymeric nanocomposites/silicon carbide for humidity sensors. Trans. Electr. Electron. Mater. (2019). https://doi.org/10.1007/s42341-019-00100-2
F. Lin, Preparation and characterization of polymer TiO2nanocomposites via in-situ polymerization. Master’s thesis, University of Waterloo (2006).
A. Hashim, Y. Al-Khafaji, A. Hadi, Synthesis and characterization of flexible resistive humidity sensors based on PVA/PEO/CuO nanocomposites. Trans. Electr. Electron. Mater. (2019). https://doi.org/10.1007/s42341-019-00145-3
A. Hadi, A. Hashim, Y. Al-Khafaji, Structural, optical and electrical properties of PVA/PEO/SnO2 new nanocomposites for flexible devices. Trans. Electr. Electron. Mater. (2020). https://doi.org/10.1007/s42341-020-00189-w
H. Ahmed, H.M. Abduljalil, A. Hashim, Structural, optical and electronic properties of novel (PVA–MgO)/SiC nanocomposites films for humidity sensors. Trans. Electr. Electron. Mater. (2019). https://doi.org/10.1007/s42341-019-00111-z
A. Hashim, E. Structural, Optical, and electronic properties of In2O3 and Cr2O3 nanoparticles doped polymer blend for flexible electronics and potential applications. J. Inorg. Organomet. Polym Mater. (2020). https://doi.org/10.1007/s10904-020-01528-3
A. Hashim, A. Jassim, Novel of (PVA-ST-PbO2) bio nanocomposites: preparation and properties for humidity sensors and radiation shielding applications. Sens. Lett. (2017). https://doi.org/10.1166/sl.2018.3915
Author information
Authors and Affiliations
Corresponding author
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Hazim, A., Abduljalil, H.M. & Hashim, A. Design of PMMA Doped with Inorganic Materials as Promising Structures for Optoelectronics Applications. Trans. Electr. Electron. Mater. 22, 851–868 (2021). https://doi.org/10.1007/s42341-021-00308-1
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s42341-021-00308-1