中国物理B ›› 2026, Vol. 35 ›› Issue (2): 27801-027801.doi: 10.1088/1674-1056/adee89

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Brief investigations on CuxTa2-xO5 for thermoelectric and optical responses using density functional and experimental techniques

Laiba Ashraf1, Salma Waseem1, Maria Khalil2,3, Naveed Ahmad4, Pervaiz Ahmad5, Imen Kebaili6, and Murtaza Saleem7,†   

  1. 1 Department of Physics, Lahore College for Women University, Lahore 54600, Pakistan;
    2 Department of Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore 54000, Pakistan;
    3 Department of Physics, Mirpur University of Science and Technology (MUST), AJK, Mirpur, 10250, Pakistan;
    4 Department of Chemical and Materials Engineering, College of Engineering, Northern Border University, Arar, Saudi Arabia;
    5 Department of Physics, College of Science and Humanities, Prince Sattam Bin Abdulaziz University, P. O. Box 173, Al-Kharj 11942, Saudi Arabia;
    6 Departmentt of Physics, Faculty of Science, King Khalid University, P. O. Box 960, Abha, Saudi Arabia;
    7 Department of Physics, SBASSE, Lahore University of Management Sciences, Lahore 54792, Pakistan
  • 收稿日期:2025-04-02 修回日期:2025-07-04 接受日期:2025-07-11 发布日期:2026-01-27
  • 通讯作者: Murtaza Saleem E-mail:murtaza.saleem@lums.edu.pk
  • 基金资助:
    The authors extend their appreciation to the Deanship of Research and Graduate Studies at King Khalid University, Saudi Arabia, for funding this study through the Large Groups Project (Grant No. RGP2/2/47). The authors extend their appreciation to the Deanship of Scientific Research at Northern Border University, Arar, KSA for funding this research work through project number NBU-FFR-2025-1902-02.

Brief investigations on CuxTa2-xO5 for thermoelectric and optical responses using density functional and experimental techniques

Laiba Ashraf1, Salma Waseem1, Maria Khalil2,3, Naveed Ahmad4, Pervaiz Ahmad5, Imen Kebaili6, and Murtaza Saleem7,†   

  1. 1 Department of Physics, Lahore College for Women University, Lahore 54600, Pakistan;
    2 Department of Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore 54000, Pakistan;
    3 Department of Physics, Mirpur University of Science and Technology (MUST), AJK, Mirpur, 10250, Pakistan;
    4 Department of Chemical and Materials Engineering, College of Engineering, Northern Border University, Arar, Saudi Arabia;
    5 Department of Physics, College of Science and Humanities, Prince Sattam Bin Abdulaziz University, P. O. Box 173, Al-Kharj 11942, Saudi Arabia;
    6 Departmentt of Physics, Faculty of Science, King Khalid University, P. O. Box 960, Abha, Saudi Arabia;
    7 Department of Physics, SBASSE, Lahore University of Management Sciences, Lahore 54792, Pakistan
  • Received:2025-04-02 Revised:2025-07-04 Accepted:2025-07-11 Published:2026-01-27
  • Contact: Murtaza Saleem E-mail:murtaza.saleem@lums.edu.pk
  • Supported by:
    The authors extend their appreciation to the Deanship of Research and Graduate Studies at King Khalid University, Saudi Arabia, for funding this study through the Large Groups Project (Grant No. RGP2/2/47). The authors extend their appreciation to the Deanship of Scientific Research at Northern Border University, Arar, KSA for funding this research work through project number NBU-FFR-2025-1902-02.

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摘要： Cu$_{x}$Ta$_{2-x}$O$_{5}$ compositions were investigated for advanced thermoelectric and optical applications, using both simulations and experimental approaches. Density functional theory calculations were performed before the experimental observations to predict the trends of various parameters. Crystal structure analysis confirmed the presence of the orthorhombic Ta$_{2}$O$_{5}$ phase in all the compositions. The composition and morphology demonstrated impurity-free contents with uniform and crack-free surfaces. Thermoelectric analysis depicted a decrease in Seebeck coefficient from 3.66 μV$\cdot$K$^{-1}$ to 1.91 μV$\cdot$K$^{-1}$ and an increase in the value of specific heat from 0.73 J$\cdot$K$^{-1}\cdot$kg$^{-1}$ to 11.6 J$\cdot$K$^{-1}\cdot$kg$^{-1}$ upon Cu incorporation in structure. The bandgap was found to reduce from 2.61 to 1.38 eV with Cu-induced electronic states. The real epsilon and static refractive index increased from 3.75 to 4.57 and from 1.93 to 2.11, respectively, with increment in Cu content. The enhanced parameters, focusing on the thermoelectric and optical responses, make these compositions potential candidates for advanced optoelectronic applications.

关键词: Ta$_{2}$O$_{5}$, DFT, electronic properties, thermoelectric properties, optical properties

Abstract: Cu$_{x}$Ta$_{2-x}$O$_{5}$ compositions were investigated for advanced thermoelectric and optical applications, using both simulations and experimental approaches. Density functional theory calculations were performed before the experimental observations to predict the trends of various parameters. Crystal structure analysis confirmed the presence of the orthorhombic Ta$_{2}$O$_{5}$ phase in all the compositions. The composition and morphology demonstrated impurity-free contents with uniform and crack-free surfaces. Thermoelectric analysis depicted a decrease in Seebeck coefficient from 3.66 μV$\cdot$K$^{-1}$ to 1.91 μV$\cdot$K$^{-1}$ and an increase in the value of specific heat from 0.73 J$\cdot$K$^{-1}\cdot$kg$^{-1}$ to 11.6 J$\cdot$K$^{-1}\cdot$kg$^{-1}$ upon Cu incorporation in structure. The bandgap was found to reduce from 2.61 to 1.38 eV with Cu-induced electronic states. The real epsilon and static refractive index increased from 3.75 to 4.57 and from 1.93 to 2.11, respectively, with increment in Cu content. The enhanced parameters, focusing on the thermoelectric and optical responses, make these compositions potential candidates for advanced optoelectronic applications.

Key words: Ta$_{2}$O$_{5}$, DFT, electronic properties, thermoelectric properties, optical properties

中图分类号:  (Optical properties of bulk materials and thin films)

  • 78.20.-e
77.84.Bw (Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 73.50.Lw (Thermoelectric effects) 73.61.-r (Electrical properties of specific thin films)