EFFECTS OF SULPHUR DOPING ON PROPERTIES OF CoO FOR VARIOUS APPLICATIONS: A DFT+U STUDY.

Authors

  • Henry S. Ezeaku Department of Metallurgical and Materials Engineering, University of Nigeria, Nsukka 410001 Nigeria Author
  • Anthony N. Eze Department of Metallurgical and Materials Engineering, University of Nigeria, Nsukka 410001 Nigeria Author
  • Victor C. Asamonye Department of Metallurgical and Materials Engineering, University of Nigeria, Nsukka 410001 Nigeria Author
  • Abdulrafiu T. Raji Center for Augmented Intelligence and Data Science (CAIDS), College of Science, Engineering and Technology (CSET), University of South Africa (UNISA), PO Box 392, Pretoria 0003, South Africa Author
  • Timothy C. Chibueze Department of Physics and Astronomy, University of Nigeria, Nsukka, 410001 Nigeria, and Africa Centre of Excellence for Sustainable Power and Energy Development (ACE-SPED), University of Nigeria, Nsukka Author

DOI:

https://doi.org/10.60787/tnamp.v20.379

Keywords:

Sulphur-doped CoO, DFT+U, Electronic structure, Optical properties, Antiferromagnetism

Abstract

Transition metal oxides have been tipped for versatile applications owing to the flexibility of their properties based on doping and prevailing experimental conditions. In this study, the electronic, optical, and magnetic properties of sulphur-doped cobalt oxide, CoO1-xSx (x = 0.125, 0.25, 0.375, and 0.5) was studied using density functional theory (DFT) and its Hubbard U modified variant (DFT+U).  Electronic structure analysis showed notable changes in the electronic energy structure as the dopant concentration increases. Our result showed that the significant effect of doping CoO with sulphur is the lowering of the electronic energy gap to a size which enhances absorption in the visible regime of the solar energy for efficient photovoltaic and other applications. Investigation of the magnetic properties showed that CoO1-xSx exists in antiferromagnetic ground state. Our studies provide useful insights into the mechanism for enhancing the performance of CoO through non-metal doping for photovoltaic and other applications.

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Author Biographies

  • Abdulrafiu T. Raji, Center for Augmented Intelligence and Data Science (CAIDS), College of Science, Engineering and Technology (CSET), University of South Africa (UNISA), PO Box 392, Pretoria 0003, South Africa

    Henry S. Ezeaku 1, Anthony N. Eze 1, Victor C Asamonye 1, Abdulrafiu T. Raji2, Timothy C. Chibueze 3,4

    1 Department of Metallurgical and Materials Engineering, University of Nigeria, Nsukka 410001 Nigeria

    2 Center for Augmented Intelligence and Data Science (CAIDS), College of Science, Engineering and Technology (CSET), University of South Africa (UNISA), PO Box 392, Pretoria 0003, South Africa

    3 Department of Physics and Astronomy, University of Nigeria, Nsukka, 410001 Nigeria

    4 Africa Centre of Excellence for Sustainable Power and Energy Development (ACE-SPED), University of Nigeria, Nsukka

     

    timothy.chibueze@unn.edu.ng

  • Timothy C. Chibueze, Department of Physics and Astronomy, University of Nigeria, Nsukka, 410001 Nigeria, and Africa Centre of Excellence for Sustainable Power and Energy Development (ACE-SPED), University of Nigeria, Nsukka

    Henry S. Ezeaku 1, Anthony N. Eze 1, Victor C Asamonye 1, Abdulrafiu T. Raji2, Timothy C. Chibueze 3,4

    1 Department of Metallurgical and Materials Engineering, University of Nigeria, Nsukka 410001 Nigeria

    2 Center for Augmented Intelligence and Data Science (CAIDS), College of Science, Engineering and Technology (CSET), University of South Africa (UNISA), PO Box 392, Pretoria 0003, South Africa

    3 Department of Physics and Astronomy, University of Nigeria, Nsukka, 410001 Nigeria

    4 Africa Centre of Excellence for Sustainable Power and Energy Development (ACE-SPED), University of Nigeria, Nsukka

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2024-03-01

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How to Cite

EFFECTS OF SULPHUR DOPING ON PROPERTIES OF CoO FOR VARIOUS APPLICATIONS: A DFT+U STUDY. (2024). The Transactions of the Nigerian Association of Mathematical Physics, 20, 103-116. https://doi.org/10.60787/tnamp.v20.379

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