28971

Analysis of Optical, Electronic and Spectroscopic Properties of (Biopolymer-SiC) Nanocomposites for Electronics Applications

Article

Last updated: 01 Jan 2025

Subjects

-

Tags

Polymer chemistry

Abstract

In this paper, studying the effect of increase the number of SiC nanoparticles atoms on the optimized geometrical parameters, electronic and spectroscopic properties of polyvinyl alcohol. The studied structures are (PVA)(43Atom),(PVA-SiC)(35 Atom) and (PVA-SiC)(51Atom) nanocomposites. The optimization parameters included both bonds and angles. The electronic and structural properties included the (energy gap, cohesive energy, ionization potential, electron affinity, chemical hardness, chemical softness, electronegativity, electrophilicity and density of states) as well as spectral properties, which included IR and UV-Visible. This study uses Gaussian 0.9 program with help of Gaussian View 0.5 using density function theory (DFT) with local spin density approximation B3LYP level and6-31Gbasis sets. The results showed that the number of atoms has a direct impact on all the properties of the molecules studied. The increase of number of atoms are caused changes in spectral of (PVA)which include shift in some bonds and change in the intensities. These changes attributed to interactions of nanoparticles (SiC) with (PVA). Also, from Ultra Violet and Visible spectrum observed that absorption increases by increasing the number of atoms, this is due to the excitations of donor level electrons to the conduction band at these energies. The energy gap of the nanocomposites reduce from 6.8568 eV for (PVA) to5.0715 eV for (PVA-SiC)(35Atom) and 4.5330 eV for (PVA-SiC)(51Atom). The total energies decreases with the increase the number of atoms forming the nanocomposites. The results showed that the nanocomposites can be used for different applications such as: solar cells, diodes, transistors, sensors, electronics gates, electronics devices.

DOI

10.21608/ejchem.2019.7154.1590

Keywords

Sic, Gaussian, Nanocomposites, spectral properties, FTIR, DFT

Authors

First Name

Ahmed

Last Name

Hashim

MiddleName

-

Affiliation

University of Babaylon

Email

ahmed_taay@yahoo.com

City

-

Orcid

-

First Name

Hayder

Last Name

Abduljalil

MiddleName

-

Affiliation

University of Babylon

Email

hayderabduljal@yahoo.com

City

-

Orcid

-

First Name

Hind

Last Name

Ahmed

MiddleName

-

Affiliation

University of Babylon

Email

hindahm@yahoo.com

City

-

Orcid

-

Volume

62

Article Issue

9

Related Issue

7302

Issue Date

2019-09-01

Receive Date

2019-01-11

Publish Date

2019-09-01

Page Start

1,659

Page End

1,672

Print ISSN

0449-2285

Online ISSN

2357-0245

Link

https://ejchem.journals.ekb.eg/article_28971.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=28971

Order

8

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

Analysis of Optical, Electronic and Spectroscopic Properties of (Biopolymer-SiC) Nanocomposites for Electronics Applications

Details

Type

Article

Created At

22 Jan 2023