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<p>Thin films of pure NiO and Cu doped NiO (CNO) were synthesized using the sol–gel spin-coating route. All samples exhibited a cubic phase with a predominant orientation along the (200) axis, which relaxed with Cu doping. Surface morphology showed an increase in grain size with molarity (36.20–129.9&#xa0;nm), resulting in a rougher surface texture with a smoother and more uniform surface after Cu doping (<i>Rrms</i>: 91.30–13.80&#xa0;nm), leading to a decrease in average transmittance and a slight reduction in band gap energy (<i>E</i><sub>g</sub>: 3.62–3.56&#xa0;eV). The structural, electronic and optical properties of NiO and CNO structures were analyzed by implementing the density functional theory corrected by the Hubbard approach (DFT + GGA + U). The study highlighted the coexistence of ionic and covalent bonding. The DFT + GGA + U method allowed a notable improvement in the calculated <i>E</i><sub><i>g</i></sub> (3.57&#xa0;eV for x = 0% and 3.55 for 6.25%), revealing a decrease in <i>E</i><sub>g</sub> with Cu doping. The dielectric functions showed three main peaks, while the static dielectric constants underwent minor variations in response to Cu doping. Electrochemical analysis revealed n-type behavior, high energy efficiency (88%), and specific capacitance up to 37.8 F.g<sup>−1</sup>, confirming the suitability of CNO/ITO electrode for supercapacitor applications.</p>

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Synthesis of Cu-doped NiO thin films for supercapacitors applications: experimental and first principles analysis

  • 期刊论文

  • 发表日期：

    2026年1月27日

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  • Fathi Messaoudi,
  • Elhadj Benrezgua,
  • Noudjoud Lebga,
  • Smail Terchi,
  • Mohamed Redha Khelladi,
  • Imene Abid,
  • Abderrahim Siassi,
  • Bahri Deghfel,
  • Abdelhamid Guelil,
  • Abdelhalim Zoukel,
  • Abdelhalim Kahoul,
  • Salim Daoudi,
  • Ahmad Azmin Mohamad

摘要

Thin films of pure NiO and Cu doped NiO (CNO) were synthesized using the sol–gel spin-coating route. All samples exhibited a cubic phase with a predominant orientation along the (200) axis, which relaxed with Cu doping. Surface morphology showed an increase in grain size with molarity (36.20–129.9 nm), resulting in a rougher surface texture with a smoother and more uniform surface after Cu doping (Rrms: 91.30–13.80 nm), leading to a decrease in average transmittance and a slight reduction in band gap energy (Eg: 3.62–3.56 eV). The structural, electronic and optical properties of NiO and CNO structures were analyzed by implementing the density functional theory corrected by the Hubbard approach (DFT + GGA + U). The study highlighted the coexistence of ionic and covalent bonding. The DFT + GGA + U method allowed a notable improvement in the calculated Eg (3.57 eV for x = 0% and 3.55 for 6.25%), revealing a decrease in Eg with Cu doping. The dielectric functions showed three main peaks, while the static dielectric constants underwent minor variations in response to Cu doping. Electrochemical analysis revealed n-type behavior, high energy efficiency (88%), and specific capacitance up to 37.8 F.g−1, confirming the suitability of CNO/ITO electrode for supercapacitor applications.