Design of PMMA Doped with Inorganic Materials as Promising Structures for Optoelectronics Applications

• Published in: Transactions on electrical and electronic materials Vol. 22; no. 6; pp. 851 - 868
• Main Authors: Hazim, Angham, Abduljalil, Hayder M., Hashim, Ahmed
• Format: Journal Article
• Language: English
• Published: Seoul The Korean Institute of Electrical and Electronic Material Engineers (KIEEME) 01.12.2021; 한국전기전자재료학회
• Subjects: Chemistry and Materials Science; Electronics and Microelectronics; Instrumentation; Materials Science; Optical and Electronic Materials; Regular Paper; 전기공학; Nanoparticles; Electronic properties; Energy gap; PMMA; Optical spectra
• ISSN: 1229-7607; 2092-7592
• DOI: 10.1007/s42341-021-00308-1

In this work, studying the effect of adding nanoparticles on the optimized geometrical parameters, electronic and spectroscopic properties of pure (PMMA), (PMMA-Al 2 O 3 ), (PMMA-ZrO 2 ), (PMMA-Al 2 O 3 -Ag) and (PMMA-ZrO 2 -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 E g decreases and Fermi energy E F 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.