# Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study

https://mdr.nims.go.jp/datasets/49d15288-7bd0-4cf9-8482-c00c2b9ddbf2

## File

- [Structural mechanical electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution v.pdf](https://mdr.nims.go.jp/filesets/4f834cb8-8ce6-4306-9528-4de597c1fb7f/download) ([Detail](https://mdr.nims.go.jp/filesets/4f834cb8-8ce6-4306-9528-4de597c1fb7f.md))

## Id

49d15288-7bd0-4cf9-8482-c00c2b9ddbf2

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2023-11-06T04:24:02.559967Z

## Updated at

2025-07-16T07:16:21.179208Z

## Published at

2023-11-13T05:41:30.020975Z

## Doi

https://doi.org/10.48505/nims.4317

## First published url

https://doi.org/10.1080/14686996.2023.2271912

## Date published

2023-12-31

## Recorded date published

2023-12-31

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: 'Structural, mechanical, electronic and optical properties of N-decorated
    single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via
    water splitting: a DFT study'
  title_type: original
  lang: en

## Description

- description: This work investigated the fundamental photocatalytic properties of
    nitrogen-doped single-walled silicon carbide nanotubes (N-doped SWSiCNTs) for
    hydrogen evolution for the first time. Investigations of the structural, mechanical,
    electronic, and optical properties of the studied systems were carried out using
    popular density functional theory implemented in quantum ESPRESSO and Yambo codes.
    Analysis of the structural properties revealed high mechanical stability with
    the 3.6% and 7.4% N-doped SWSiCNT. The calculated band gap of the N-doped SWSiCNT
    with 3.6% demonstrated a value of 2.56 eV which is within the photocatalytic range
    of 2.3 eV – 2.8 eV. The hydrogen evolution reaction (HER) and oxygen evolution
    reaction (OER) potentials of the 3.6% N-doped SWSiCNT also showed good agreement
    with previous theoretical data. The studied material showed the best photocatalytic
    performance in both parallel and perpendicular directions by absorbing photons
    in the visible region. Therefore, the observed structural, mechanical, electronic
    and optical behaviors demonstrated by the 3.6% N-doped SWSiCNT exposed it as a
    better photocatalyst for hydrogen production under visible light.
  description_type: abstract
  lang: en

## Creator

- name: Yahaya Saadu Itas
  role: author
  organization: Bauchi State University Gadau
  department: Department of Physics
- name: Razif Razali
  role: author
  organization: Universiti Teknologi Malaysia
  department: Department of Physics Faculty of Science
- name: Salisu Tata
  role: author
  organization: Bauchi State University Gadau, Bauchi
  department: Department of Physics
- name: Mohammed Kolo
  role: author
  organization: Borno State University
  department: Department of Physics
- name: Hamid Osman
  role: author
  organization: Taif University
  department: College of Applied Medical Sciences
- name: Abubakr M. Idris
  role: author
  orcid: https://orcid.org/0000-0003-4038-4769
  organization: King Khalid University
  department: College of Science
- name: Mayeen Uddin Khandaker
  role: author
  orcid: https://orcid.org/0000-0003-3772-294X
  organization: Sunway University
  department: Centre for Applied Physics and Radiation Technologies

## Contact agent

- name: Mayeen Uddin Khandaker
  email: mayeenk@sunway.edu.my
  orcid: https://orcid.org/0000-0003-3772-294X
  organization: Sunway University
  department: Centre for Applied Physics and Radiation Technologies
  ror: https://ror.org/

## Publisher

organization: Taylor & Francis

## Managing organization



## Keyword

- subject: Photocatalyst
  schema: not_defined
- subject: silicon carbide nanotubes
  schema: not_defined
- subject: water splitting
  schema: not_defined
- subject: hydrogen energy
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by-nc/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Science and Technology of Advanced Materials
  issn: '14686996'
  volume: '24'
  article_number: '2271912'

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## Instrument



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## Specimen



## Chemical composition



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## Fileset

- id: 4f834cb8-8ce6-4306-9528-4de597c1fb7f
  filename: Structural mechanical electronic and optical properties of N-decorated
    single-walled silicon carbide nanotube photocatalyst for hydrogen evolution v.pdf
  content_type: application/pdf
  size: 4191484
  md5: 2f815f06508ab184263b0d7400aa89d3

## Thumbnail

fileset_id: 4f834cb8-8ce6-4306-9528-4de597c1fb7f
filename: Structural mechanical electronic and optical properties of N-decorated single-walled
  silicon carbide nanotube photocatalyst for hydrogen evolution v.pdf