Band Gap Reduction in Ferroelectric BaTiO3 Through Heterovalent Cu-Te Co-Doping for Visible-Light Photocatalysis

Rohj, RK and Hossain, A and Mahadevan, P and Sarma, DD (2021) Band Gap Reduction in Ferroelectric BaTiO3 Through Heterovalent Cu-Te Co-Doping for Visible-Light Photocatalysis. In: Frontiers in Chemistry, 9 .

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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 BaTiO3 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 BaTiO3 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. © Copyright © 2021 Rohj, Hossain, Mahadevan and Sarma.

Item Type:	Journal Article
Publication:	Frontiers in Chemistry
Publisher:	Frontiers Media S.A.
Additional Information:	The copyright for this article belongs to Authors
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	25 Aug 2021 10:37
Last Modified:	25 Aug 2021 10:37
URI:	http://eprints.iisc.ac.in/id/eprint/69336

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