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215338

DFT for SnO2 Doped nanomaterial for Solar Fuel Application

Article

Last updated: 01 Jan 2025

Subjects

-

Tags

Material science

Abstract

For many years, band gap engineering through defects has been used to develop an efficient photocatalyst. The transparent semiconductor tin oxide (SnO2) has been investigated in many research as it has various applications in optical materials due to its transparency, solar cells, biochemical applications, and in catalysis. The electronic along with optical characteristics of co-doping SnO2 were studied using first principal calculations utilizing the Density functional theory (DFT) with the Generalized Gradient Approximation (GGA) and the Perdew-Burke-Ernzerhof exchange function (PBE). Zinc, Bismuth and Indium have been introduced to the SnO2 primitive cell as defects in the material with a concentrations X 0.167 Sn 0.833 O 2-y N y where X is (Zn, Bi and In), Y is the concentration of the nitrogen doping which is 0.167. The influence of dopants on the optical and electrical characteristics of SnO2 was examined in depth after the unit cells were optimized. The study recommends the using of the Bi based tin oxide to be used as a photo catalyst among the investigated structures as it has a band gap near the 1.174 eV and high absorption in the visible light region, low exciton binding energy and smallest D ratio that leads to an enhanced photocatalytic activity compared to the pure SnO2.

DOI

10.21608/ejchem.2022.91074.4332

Keywords

SnO2, DFT, Doping, electrical properties, Optical properties

Authors

First Name

Fatma

Last Name

Zakaria

MiddleName

-

Affiliation

Department of chemical Engineering, The British university in Egypt

Email

fatma.zakaria@bue.edu.eg

City

-

Orcid

-

First Name

Mohamed

Last Name

Amin

MiddleName

-

Affiliation

Department of chemical Engineering, The British university in Egypt

Email

shahir.sadek@bue.edu.eg

City

-

Orcid

0000-0002-9333-7459

First Name

Mohamed

Last Name

Ahmed

MiddleName

-

Affiliation

Department of Chemistry, Faculty of science, Ain shams University

Email

abdelhay71@hotmail.com

City

-

Orcid

-

First Name

Maryam

Last Name

Elmahgary

MiddleName

-

Affiliation

Chemical Engineering Department, The British university in Egypt

Email

maryam.galal@bue.edu.eg

City

-

Orcid

-

Volume

65

Article Issue

9

Related Issue

31876

Issue Date

2022-09-01

Receive Date

2021-08-16

Publish Date

2022-09-01

Page Start

571

Page End

576

Print ISSN

0449-2285

Online ISSN

2357-0245

Link

https://ejchem.journals.ekb.eg/article_215338.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=215338

Order

54

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

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

MainTitle

DFT for SnO2 Doped nanomaterial for Solar Fuel Application

Details

Type

Article

Created At

22 Jan 2023