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Fe and Rh Doping Nanoarchitectonics on Properties of Sr2YGaX2O7 Pyrochlore Oxides with a DFT-Based Spin-Polarized Calculation for Optoelectronic and Thermoelectric Applications

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Abstract

This study examined the potential consequences of doping on Sr2YGaX2O7(X = Fe, Rh) photovoltaic properties. Density functional theory (DFT) was used to calculate pyrochlore oxides’ energy band structure and optical characteristics using the full potential linearized augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA + U) was utilized to treat the exchange and correlation potential. We studied the metallic atoms Fe, Rh, Y, and Ga orbital electronic states. The utilization of the complex dielectric function facilitated the computation of various optical properties such as the energy band dispersion statistics, absorption coefficient, reflectivity, energy loss function, refractive index, extinction coefficient, and real optical conductivity parameters. We employed Boltzmann transport theory to delve deeper into the electrical transport characteristics (specifically thermoelectric properties) of Fe and Rh-doped pyrochlore oxides in the temperature range of 0–800 K. It is observed that the Sr2YGaRh2O7 compound indicated higher values of ZT 0.9, 1.25 for 50 K and 800 K, respectively. Further, both the compounds exhibit p-type nature as their seebeck coefficient shows a positive region between 50 and 800 K. The materials with strong thermoelectric properties are assumed in high reflectivity zone and potentially effective in solar heating.

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Acknowledgements

The Authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through Large Groups Project under Grant Number (2/8/44).

Funding

This study was supported by Deanship of Scientific Research, King Khalid University, (2/8/44).

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Author notes

  1. Muhammad Irfan, Nusrat Shaheen, Gideon F. B. Solre, Eman A. Alabbad, Ebraheem Abdu Musad Saleh, M. M. Moharam, Adel A. El-Zahhar, Sana Ullah Asif, Sayed M. Eldin, Mudassir Hussain Tahir and Muhammad Aslam have contributed equally.

Authors and Affiliations

  1. Department of Physics, University of Sargodha, Sargodha, 40100, Pakistan

    Muhammad Irfan

  2. School of Civil Engineering and Architecture, State Key Laboratory of Featured Metal Materials and life_cycle Safety for Composite Structures, Guangxi University, Nanning, 530004, People’s Republic of China

    Nusrat Shaheen

  3. Tianjin Key Laboratory for Modern Drug Delivery & High-Efficiency; School of Pharmaceutical Science and Technology, Tianjin University, Tianjin, 300072, People’s Republic of China

    Gideon F. B. Solre

  4. Department of Chemistry, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia

    Eman A. Alabbad

  5. Basic and Applied Scientific Research Centre, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia

    Eman A. Alabbad

  6. Department of Chemistry, College of Arts and Sciences, Prince Sattam Bin Abdulaziz University, 11991, Wadi Al-Dawasir, Saudi Arabia

    Ebraheem Abdu Musad Saleh & M. M. Moharam

  7. Chemical and Electrochemical Processing Department, Central Metallurgical Research and Development Institute (CMRDI), P.O. Box 87, Helwan, 11421, Egypt

    M. M. Moharam

  8. Department of Chemistry, College of Science, King Khalid University, P.O.Box 9004, 61413, Abha, Saudi Arabia

    Adel A. El-Zahhar

  9. School of Materials and Energy, Yunnan University, Kunming, 650091, People’s Republic of China

    Sana Ullah Asif

  10. Center of Research, Faculty of Engineering, Future University in Egypt, New Cairo, 11835, Egypt

    Sayed M. Eldin

  11. Research Faculty of Agriculture, Field Science Center for Northern Biosphere, Hokkaido University, Sapporo, Hokkaido, 060-0811, Japan

    Mudassir Hussain Tahir

  12. Institute of Physics and Technoloy, Ural Fedral University, Mira Str.19, Yekateringburg, Russia, 620002

    Muhammad Aslam

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  1. Muhammad Irfan
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Contributions

The Author, SUA and MI, suggested the idea. MI has done calculations of the material. SUA, MMH, and SME analyzed the data. Authors EAA, MHT, GFBS, EAMS, AAE, MMH and MA helped to write the initial draft and helped to improve the manuscript till the final version. The manuscript was written through the contributions of all authors. All authors have approved the final version of the manuscript.

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Correspondence to Muhammad Irfan or Sana Ullah Asif.

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Irfan, M., Shaheen, N., Solre, G.F.B. et al. Fe and Rh Doping Nanoarchitectonics on Properties of Sr2YGaX2O7 Pyrochlore Oxides with a DFT-Based Spin-Polarized Calculation for Optoelectronic and Thermoelectric Applications. J Inorg Organomet Polym 34, 952–968 (2024). https://doi.org/10.1007/s10904-023-02845-z

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