Experimental and theoretical investigation of the effect of alkali (Li, Na and K) doping on the properties of nickel oxide thin films: Comparative study

IF 1.3 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Main Group Chemistry Pub Date : 2023-01-23 DOI:10.3233/mgc-220130
H. Touhami, K. Almi, S. Lakel
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Abstract

Pure and 6% alkali-doped NiO thin films (alkali A = Li, Na, K) were prepared by a sol-gel spin coating method and deposited on glass substrates. XRD analysis showed that the prepared films belonged to a cubic structure with (111) plane as preferential growth orientation for undoped and K-doped samples and (200) for Li and Na doping. An optical study based on (UV-Visible) showed that the band gap tends to decrease with alkali doping and achieves a minimal value with Na doping. The Urbach energy increases systematically with the decrease of the optical band gap. The resistivity measurements showed that alkali doping led to a significant decrease in the resistivity value. The lowest value was achieved for the 6% Na-doped sample. Structural, optical and elastic properties of pure and 6% A-doped NiO were performed using the first principal method based on density functional theory. The optimization of the geometry of the studied samples revealed that the lattice parameters changed after doping. The band structure and density of states calculations showed that undoped and alkali doped samples exhibited an indirect band gap and the doped samples had comparatively narrower band gaps. The elastic constants Cij, Bulk modulus B, Shear modulus G, Young modulus, and Poison ratio of doped and alkali-doped NiO were further investigated.
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碱(Li, Na和K)掺杂对氧化镍薄膜性能影响的实验和理论研究:比较研究
采用溶胶-凝胶自旋镀膜法制备了纯NiO和6%碱掺杂NiO薄膜(碱A = Li, Na, K),并将其沉积在玻璃衬底上。XRD分析表明,制备的薄膜为立方结构,未掺杂和k掺杂样品的优先生长取向为(111)面,Li和Na掺杂的优先生长取向为(200)面。基于(uv -可见光)的光学研究表明,碱掺杂后带隙减小,而钠掺杂后带隙最小。随着光学带隙的减小,乌尔巴赫能有系统地增大。电阻率测量结果表明,碱掺杂导致电阻率值显著降低。在6% na掺杂的样品中达到最低值。采用基于密度泛函理论的第一主方法研究了纯NiO和6% a掺杂NiO的结构、光学和弹性性质。对所研究样品的几何结构进行优化,发现掺杂后晶格参数发生了变化。带结构和态密度计算表明,未掺杂和碱掺杂样品存在间接带隙,而掺杂样品的带隙相对较窄。进一步研究了掺杂和碱掺杂NiO的弹性常数Cij、体积模量B、剪切模量G、杨氏模量和毒性比。
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来源期刊
Main Group Chemistry
Main Group Chemistry 化学-化学综合
CiteScore
2.00
自引率
26.70%
发文量
65
审稿时长
>12 weeks
期刊介绍: Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.
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