Design and characteristics of novel PVA/PEG/Y2O3 structure for optoelectronics devices

• Published in: Journal of molecular modeling Vol. 26; no. 8; p. 210
• Main Authors: Ahmed, Hind, Hashim, Ahmed
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.08.2020; Springer Nature B.V
• Subjects: Angles (geometry); Biological activity; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density functional theory; Electron affinity; Electronegativity; Electronic structure; Electronics; Energy gap; Heavy metals; Ionization potentials; Molecular Medicine; Molecular orbitals; Optimization; Optoelectronics; Original Paper; Photovoltaic cells; Properties (attributes); Quantum mechanics; Softness; Solar cells; Theoretical and Computational Chemistry; Transistors; Yttrium oxide; Electronics; Y; DFT; Nanocomposites; Spectral properties; O
• ISSN: 1610-2940; 0948-5023; 0948-5023
• DOI: 10.1007/s00894-020-04479-1

The aim of the present work entitled electronic structure of PVA-PEG-Y 2 O 3 (54 atom) is to present a theoretical study based on the hybrid function of three parameters Lee-Yang-Parr B3LYP of the density functional theory “DFT” quantum mechanical approach together with LanL2DZ basis sets for optoelectronics applications. The geometric properties included improving geometric optimization (bonds and angles), as electronics properties include ionization potential, electron affinity, chemical hardness, chemical softness, electronegativity, total energy, cohesive energy, energy gap, electrophilicity, and density states, in addition to the spectral properties that involved IR, Raman, and UV-Visible. The results showed that the LanL2DZ basis sets are efficient strongly suggested for heavy metals and give good relax for the structure. The results state that the yttrium oxide has low LUMO-HOMO energy gap, and they have more biological activity ratios. The obtained results indicated that the PVA-PEG-Y 2 O 3 can be used in different fields for electronics and photonics applications such as sensors, transistors, diodes, solar cell, electronic gates, and lasers.