EFFECTS OF SULPHUR DOPING ON PROPERTIES OF CoO FOR VARIOUS APPLICATIONS: A DFT+U STUDY.
DOI:
https://doi.org/10.60787/tnamp.v20.379Keywords:
Sulphur-doped CoO, DFT+U, Electronic structure, Optical properties, AntiferromagnetismAbstract
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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