Tailoring the properties of BiFeO3 for photovoltaic applications through first-principles calculations

With the aim of improving the capacity of non-centrosymmetric materials to absorb photons in the solar emission frequency range, we use the density functional theory (DFT) with generalized gradient approximation (GGA) plus the U (Hubbard) correction to determine the effect of doping with transition...

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Bibliographic Details
Published in:Ferroelectrics 2018-01, Vol.535 (1), p.82
Main Authors: Marti´nez-Aguilar, E, MoK, H'Linh-H´, Moreno-Armenta, M G, Siqueiros, J M
Format: Article
Language:English
Subjects:
Bismuth ferrite
Chromium
Density functional theory
Electronic structure
First principles
Frequency ranges
Nickel
Photons
Photovoltaics
Transition metals
Uranium
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Summary:With the aim of improving the capacity of non-centrosymmetric materials to absorb photons in the solar emission frequency range, we use the density functional theory (DFT) with generalized gradient approximation (GGA) plus the U (Hubbard) correction to determine the effect of doping with transition metals such as Co, Cr and Ni on the optical gap of BiFeO3. The resulting electronic structure shows how BiFeO3 has been locally affected. The changes are reflected in the band gap via the imaginary dielectric function of the system. In particular, the incorporation of Cr significantly reduces the optical gap of the system.
ISSN:0015-0193
1563-5112
DOI:10.1080/00150193.2018.1474647