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Analysis of electronic, Raman and UV-vis spectra for Zn11Se11, Zn11S11, and ternary alloys Zn11SnSe11-n(n= 1-11) A DFT/TDDFT study.

Article

Last updated: 01 Jan 2025

Subjects

-

Tags

Physical chemistry

Abstract

Zn11Se11, Zn11S11, and ternary alloys from Zn11SnSe11-n (n = 1 - 11), with cubic structures represented by nanostructures called tetramantane, have been studied theoretically by investigating the electronic properties, Raman and UV-vis spectra. LUMO and HOMO levels were observed to change with the number of the sulfur atoms. The (HOMO - LUMO) gap for Zn11Se11 (2.377205eV) increased with the sulfur atoms. Zn11S8Se3 was calculated to have an energy gap (3.061305eV) less than others ternary alloys. The calculated energy gap of Zn11S11 (3.597374eV) is in a high agreement with experimental value (3.6 eV). Raman spectra for ternary alloys Zn11SnSe11-n content peaks result from the connection of (Zn11Se11+Zn11S11) peaks, Zn11Se11 has peak at 260.42 cm-1 shifts from the experimental value by a small deviasion which is produced due to the confinement effect. UV-vis spectra for ternary alloys shifted to a higher energy level with the increase in the number of sulfur atoms and dramatically close to Zn11S11 UV-vis spectrum except Zn11S8Se3 has λmax at 342 nm. These nanostructures are suitable to be used in different applications such as lenses, photoelectronic devices, solar energy, and biosensors. DFT/TDDFT at the B3LYP level with SDD basis functions is used. All the calculations are completed using the Gaussian 09 program.

DOI

10.21608/ejchem.2019.15197.1923

Keywords

Dimondoids, Ternary alloys, DFT/TDDFT

Authors

First Name

Hussein

Last Name

Abed

MiddleName

-

Affiliation

University of Babylon

Email

hakimhussein.2017@gmail.com

City

-

Orcid

-

First Name

hayder

Last Name

abduljalil

MiddleName

Mohammed

Affiliation

Department of Physics, College of Science, University of Babylon, Iraq.

Email

hayder_abduljalil@yahoo.com

City

-

Orcid

-

First Name

muder

Last Name

Abdulsattar

MiddleName

ahmed

Affiliation

Ministry of Science and Technology, Baghdad, Iraq.

Email

mudarahmed3@yahoo.com

City

Baghdad

Orcid

0000-0001-8234-6686

Volume

63

Article Issue

11

Related Issue

18119

Issue Date

2020-11-01

Receive Date

2019-07-24

Publish Date

2020-11-01

Page Start

4,235

Page End

4,241

Print ISSN

0449-2285

Online ISSN

2357-0245

Link

https://ejchem.journals.ekb.eg/article_78946.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=78946

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 electronic, Raman and UV-vis spectra for Zn11Se11, Zn11S11, and ternary alloys Zn11SnSe11-n(n= 1-11) A DFT/TDDFT study.

Details

Type

Article

Created At

22 Jan 2023