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

Yahaya Saadu Itas (Department of Physics, Bauchi State University Gadau) ; Razif Razali (Department of Physics Faculty of Science, Universiti Teknologi Malaysia) ; Salisu Tata (Department of Physics, Bauchi State University Gadau, Bauchi) ; Mohammed Kolo (Department of Physics, Borno State University) ; Hamid Osman (College of Applied Medical Sciences, Taif University) ; Abubakr M. Idris ORCID (College of Science, King Khalid University) ; Mayeen Uddin Khandaker ORCID (Centre for Applied Physics and Radiation Technologies, Sunway University)

Structural mechanical electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution v.pdf
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Yahaya Saadu Itas, Razif Razali, Salisu Tata, Mohammed Kolo, Hamid Osman, Abubakr M. Idris, Mayeen Uddin Khandaker. Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study. Science and Technology of Advanced Materials. 2023, 24 (), 2271912. https://doi.org/10.1080/14686996.2023.2271912

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(abstract)

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.

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Keyword: Photocatalyst, silicon carbide nanotubes, water splitting, hydrogen energy

Date published: 2023-12-31

Publisher: Taylor & Francis

Journal:

  • Science and Technology of Advanced Materials (ISSN: 14686996) vol. 24 2271912

Funding:

Manuscript type: Author's version (Accepted manuscript)

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

First published URL: https://doi.org/10.1080/14686996.2023.2271912

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Contact agent: Mayeen Uddin Khandaker (Centre for Applied Physics and Radiation Technologies, Sunway University) mayeenk@sunway.edu.my

Updated at: 2025-07-16 16:16:21 +0900

Published on MDR: 2023-11-13 14:41:30 +0900

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