Khalil Ibrahim, M. Mahbubur Rahmana, Hatem Taha, Syed Mahedi Hasan, Amun Amri, Humayun Kabir, Muna S. Kassim, Bouraire Ahmed, Chun-Yang Yin, Md Abul Hossain, Farid Ahmed, Mohammednoor Altarawneha, Zhong-Tao Jiang
الملخص الانجليزي
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 lightharnessing materials for strategic applications in solar selective surfaces.
تاريخ النشر
24/05/2019
الناشر
Ceramics International/ Elsevier
رقم المجلد
رقم العدد
45
ISSN/ISBN
0272-8842
رابط DOI
https://doi.org/10.1016/j.ceramint.2019
الصفحات
17094-102
الكلمات المفتاحية
CrN Cr–Mo–N DFT Magnetic susceptibility IR spectra UV–Vis spectra
حاتم عبدالرزاق طه | Hatem Taha | 3214