A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters

K. Ibrahim; M.M. Rahman; H. Taha; S.M. Hasan; A. Amri; H. Kabir; M.S. Kassim; B. Ahmed; C-Y Yin; Md A. Hossain; F. Ahmed; M. Altarawneh; Z-T Jiang

doi:10.1016/j.ceramint.2019.05.261

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A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters

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A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters

K. Ibrahim, M.M. Rahman, H. Taha, S.M. Hasan, A. Amri, H. Kabir, M.S. Kassim, B. Ahmed, C-Y Yin, Md A. Hossain, …

Ceramics International, Vol.45(14), pp.17094-17102

2019

DOI: https://doi.org/10.1016/j.ceramint.2019.05.261

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Abstract

CrN, one of the most investigated transition metal nitrides, is noted for its wear, corrosion, and oxidation resistance. It also has many other unique chemical and mechanical properties. In the present study, we conducted a density functional theory (DFT) analysis to probe the structural, electronic, and optical properties of pristine and Mo-doped CrN structures in non-crystalline phases using different combinations in which one or two Cr and/or N atoms were substituted by Mo. This study found that the Cr4Mo2N2 structure was chemically and energetically the most stable species among the six considered clusters (Cr4N4, Cr3Mo2N3, Cr4Mo2N2, Cr2Mo2N4, Cr4MoN3, and Cr3MoN4). The DFT-derived electronic structure predicted that the Cr3Mo2N3 and Cr4MoN3 clusters possess magnetic susceptibility. Computed infrared (IR), Raman, and ultraviolet–visible (UV–Vis) analyses indicated that the Cr4N4 and Cr4Mo2N2 clusters were naturally stable. This should enable these clusters to serve as light-harnessing materials for strategic applications in solar selective surfaces.

Details

Title: A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters
Authors/Creators: K. Ibrahim (Author/Creator) - Murdoch University
M.M. Rahman (Author/Creator) - Jahangirnagar University
H. Taha (Author/Creator) - University of Baghdad
S.M. Hasan (Author/Creator) - Jahangirnagar University
A. Amri (Author/Creator) - Riau University
H. Kabir (Author/Creator) - Jahangirnagar University
M.S. Kassim (Author/Creator) - Mustansiriyah University
B. Ahmed (Author/Creator) - Al-Furat Al-Awsat Technical University
C-Y Yin (Author/Creator) - Ngee Ann Polytechnic
Md A. Hossain (Author/Creator)
F. Ahmed (Author/Creator) - Jahangirnagar University
M. Altarawneh (Author/Creator) - Al-Hussein Bin Talal University
Z-T Jiang (Author/Creator) - Murdoch University
Publication Details: Ceramics International, Vol.45(14), pp.17094-17102
Publisher: Elsevier Ltd
Identifiers: 991005543632007891
Murdoch Affiliation: School of Engineering and Information Technology
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration; International collaboration
Citation topics: 5 Physics; 5.188 Deposition, Hardening & Coating; 5.188.318 Nitride Coatings
Web Of Science research areas: Materials Science, Ceramics
ESI research areas: Materials Science