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

被引：8

作者：

Ibrahim, Khalil ^{[1
,2
]}

Rahman, M. Mahbubur ^{[1
,3
]}

Taha, Hatem ^{[1
,4
]}

Hasan, Syed Mahedi ^{[3
]}

Amri, Amun ^{[5
]}

Kabir, Humayun ^{[3
]}

Kassim, Muna S. ^{[6
]}

Ahmed, Bouraire ^{[7
]}

Yin, Chun-Yang ^{[8
]}

Abul Hossain, Md ^{[3
]}

Ahmed, Farid ^{[3
]}

Altarawneh, Mohammednoor ^{[1
,9
]}

Jiang, Zhong-Tao ^{[1
]}

机构：

[1] Murdoch Univ, Sch Engn & Informat Technol, Surface Anal & Mat Engn Res Grp, Perth, WA 6150, Australia

[2] Karbala Inst Technol, Mech Engn Dept, Karbala 51214, Iraq

[3] Jahangirnagar Univ, Dept Phys, Dhaka 1342, Bangladesh

[4] Univ Baghdad, Coll Educ Pure Sci, Dept Phys, Baghdad 10071, Iraq

[5] Univ Riau, Dept Chem Engn, Pekanbaru, Indonesia

[6] Al Mustansiriyah Univ, Dept Mech Engn, Baghdad, Iraq

[7] Al Furat Al Ausat Tech Univ, Dept Mech Engn, Karbala Tech Inst, Najaf, Kufa, Iraq

[8] Newcastle Univ Singapore, 537 Clementi Rd 06-01,SIT Bldg Ngee Ann Polytech, Singapore 599493, Singapore

[9] Al Hussein Bin Talal Univ, Chem Engn Dept, Maan, Jordan

来源：

CERAMICS INTERNATIONAL | 2019年 / 45卷 / 14期

关键词：

CrN; Cr-Mo-N; DFT; Magnetic susceptibility; IR spectra; UV-Vis spectra; CHROMIUM NITRIDE COATINGS; MECHANICAL-PROPERTIES; X-RAY; METAL NITRIDES; THIN-FILMS; AB-INITIO; BAND-GAP; MEMORY; TI; EDGE;

D O I：

10.1016/j.ceramint.2019.05.261

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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, Cr3Mo2 N-3, 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.

引用

页码：17094 / 17102

页数：9

共 70 条

[1] Silica-Based Sol-Gel Films Doped with Active Elements [J].