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• W3164290274 abstract "It is believed that ferroelectrics may serve as efficient photocatalysts as well as photovoltaic materials but for their large bandgaps which does not allow them to absorb a large part of the solar spectrum. We have explored theoretically within ab-initio density functional theory-based calculations, the efficacy of Cu and Te to co-dope BaTiO 3 in reducing its bandgap while retaining its ferroelectric properties. Examining a dopant concentration of 11%, we find an insulating ground state being realized with a band gap reduction of 0.42 eV from the value for undoped BaTiO 3 for some doping configurations. Ferroelectric distortions are found to survive even in the presence of doping suggesting possible applications in photocatalysis as well as photovoltaics." @default.
• W3164290274 created "2021-06-07" @default.
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• W3164290274 date "2021-05-24" @default.
• W3164290274 modified "2023-10-01" @default.
• W3164290274 title "Band Gap Reduction in Ferroelectric BaTiO3 Through Heterovalent Cu-Te Co-Doping for Visible-Light Photocatalysis" @default.
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• W3164290274 doi "https://doi.org/10.3389/fchem.2021.682979" @default.
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