Optical spectroscopy and band gap analysis of hybrid improper ferroelectric Ca3Ti2O7

Judy G. Cherian; Turan Birol; Nathan C. Harms; Bin Gao; Sang Wook Cheong; David Vanderbilt; Janice L. Musfeldt

doi:10.1063/1.4954404

Optical spectroscopy and band gap analysis of hybrid improper ferroelectric Ca₃Ti₂O₇

Judy G. Cherian, Turan Birol, Nathan C. Harms, Bin Gao, Sang Wook Cheong, David Vanderbilt, Janice L. Musfeldt

Chemical Engineering and Materials Science

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

Abstract

We bring together optical absorption spectroscopy, photoconductivity, and first principles calculations to reveal the electronic structure of the room temperature ferroelectric Ca₃Ti₂O₇. The 3.94 eV direct gap in Ca₃Ti₂O₇ is charge transfer in nature and noticeably higher than that in CaTiO₃ (3.4 eV), a finding that we attribute to dimensional confinement in the n = 2 member of the Ruddlesden-Popper series. While Sr substitution introduces disorder and broadens the gap edge slightly, oxygen deficiency reduces the gap to 3.7 eV and gives rise to a broad tail that persists to much lower energies.

Original language	English (US)
Article number	262901
Journal	Applied Physics Letters
Volume	108
Issue number	26
DOIs	https://doi.org/10.1063/1.4954404
State	Published - Jun 27 2016

Bibliographical note

Funding Information:
Research at Tennessee was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Science Division under Award No. DE-FG02-01ER45885 (J.L.M.). The work performed at Rutgers was supported by the National Science Foundation under Award No. DMREF-1233349 (S.W.C. and D.V.).

Publisher Copyright:
© 2016 Author(s).

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title = "Optical spectroscopy and band gap analysis of hybrid improper ferroelectric Ca3Ti2O7",

abstract = "We bring together optical absorption spectroscopy, photoconductivity, and first principles calculations to reveal the electronic structure of the room temperature ferroelectric Ca3Ti2O7. The 3.94 eV direct gap in Ca3Ti2O7 is charge transfer in nature and noticeably higher than that in CaTiO3 (3.4 eV), a finding that we attribute to dimensional confinement in the n = 2 member of the Ruddlesden-Popper series. While Sr substitution introduces disorder and broadens the gap edge slightly, oxygen deficiency reduces the gap to 3.7 eV and gives rise to a broad tail that persists to much lower energies.",

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AU - Gao, Bin

AU - Cheong, Sang Wook

AU - Vanderbilt, David

AU - Musfeldt, Janice L.

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