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

Research output: Contribution to journalArticlepeer-review

16 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 languageEnglish (US)
Article number262901
JournalApplied Physics Letters
Volume108
Issue number26
DOIs
StatePublished - Jun 27 2016

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