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

Khalil Ibrahim; M. Mahbubur Rahman; Hatem Taha; Syed Mahedi Hasan; Amun Amri; Humayun Kabir; Muna S. Kassim; Bouraire Ahmed; Chun Yang Yin; Md Abul Hossain; Farid Ahmed; Mohammednoor Altarawneh; Zhong Tao Jiang

doi:10.1016/j.ceramint.2019.05.261

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

Khalil Ibrahim, M. Mahbubur Rahman, Hatem Taha, Syed Mahedi Hasan, Amun Amri, Humayun Kabir, Muna S. Kassim, Bouraire Ahmed, Chun Yang Yin, Md Abul Hossain, Farid Ahmed, Mohammednoor Altarawneh, Zhong Tao Jiang

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

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.

Original language	English
Pages (from-to)	17094-17102
Number of pages	9
Journal	Ceramics International
Volume	45
Issue number	14
DOIs	https://doi.org/10.1016/j.ceramint.2019.05.261
Publication status	Published - Oct 1 2019
Externally published	Yes

Keywords

CrN
Cr–Mo–N
DFT
IR spectra
Magnetic susceptibility
UV–Vis spectra

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Process Chemistry and Technology
Surfaces, Coatings and Films
Materials Chemistry

Access to Document

10.1016/j.ceramint.2019.05.261

Cite this

Ibrahim, K., Rahman, M. M., Taha, H., Hasan, S. M., Amri, A., Kabir, H., Kassim, M. S., Ahmed, B., Yin, C. Y., Hossain, M. A., Ahmed, F., Altarawneh, M., & Jiang, Z. T. (2019). A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters. Ceramics International, 45(14), 17094-17102. https://doi.org/10.1016/j.ceramint.2019.05.261

@article{f924b384fe0b4b9f927443fb554cb009,

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

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.",

keywords = "CrN, Cr–Mo–N, DFT, IR spectra, Magnetic susceptibility, UV–Vis spectra",

author = "Khalil Ibrahim and Rahman, {M. Mahbubur} and Hatem Taha and Hasan, {Syed Mahedi} and Amun Amri and Humayun Kabir and Kassim, {Muna S.} and Bouraire Ahmed and Yin, {Chun Yang} and Hossain, {Md Abul} and Farid Ahmed and Mohammednoor Altarawneh and Jiang, {Zhong Tao}",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier Ltd and Techna Group S.r.l.",

year = "2019",

month = oct,

day = "1",

doi = "10.1016/j.ceramint.2019.05.261",

language = "English",

volume = "45",

pages = "17094--17102",

journal = "Ceramics International",

issn = "0272-8842",

publisher = "Elsevier Limited",

number = "14",

}

TY - JOUR

T1 - A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters

AU - Ibrahim, Khalil

AU - Rahman, M. Mahbubur

AU - Taha, Hatem

AU - Hasan, Syed Mahedi

AU - Amri, Amun

AU - Kabir, Humayun

AU - Kassim, Muna S.

AU - Ahmed, Bouraire

AU - Yin, Chun Yang

AU - Hossain, Md Abul

AU - Ahmed, Farid

AU - Altarawneh, Mohammednoor

AU - Jiang, Zhong Tao

PY - 2019/10/1

Y1 - 2019/10/1

N2 - 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.

AB - 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.

KW - CrN

KW - Cr–Mo–N

KW - DFT

KW - IR spectra

KW - Magnetic susceptibility

KW - UV–Vis spectra

UR - http://www.scopus.com/inward/record.url?scp=85066069934&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85066069934&partnerID=8YFLogxK

U2 - 10.1016/j.ceramint.2019.05.261

DO - 10.1016/j.ceramint.2019.05.261

M3 - Article

AN - SCOPUS:85066069934

SN - 0272-8842

VL - 45

SP - 17094

EP - 17102

JO - Ceramics International

JF - Ceramics International

IS - 14

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this