Identification of a functional point defect in SrTiO3

Lee, Daesu; Wang, Hongwei; Noesges, Brenton A.; Asel, Thaddeus J.; Pan, Jinbo; Lee, Jung-Woo; Yan, Qimin; Brillson, Leonard J.; Wu, Xifan; Eom, Chang-Beom

doi:10.1103/PhysRevMaterials.2.060403

Title: Identification of a functional point defect in $SrTi O_{3}$

Journal Article · Fri Jun 01 00:00:00 EDT 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.2.060403· OSTI ID:1470658

Lee, Daesu ^[1]; Wang, Hongwei ^[2]; Noesges, Brenton A. ^[3]; Asel, Thaddeus J. ^[3]; Pan, Jinbo ^[2]; Lee, Jung-Woo ^[1]; Yan, Qimin ^[2]; Brillson, Leonard J. ^[3]; Wu, Xifan ^[2]; Eom, Chang-Beom ^[1]

Univ. of Wisconsin, Madison, WI (United States)
Temple Univ., Philadelphia, PA (United States)
The Ohio State Univ., Columbus, OH (United States)

Unveiling both the presence and nature of point defects is one of the biggest challenges in condensed matter physics and materials science. Particularly in complex oxides, even a minute amount of unavoidable point defects could generate novel physical phenomena and functions, such as visible light emission and ferroelectricity, yet it remains elusive to clearly identify such point defects. Here, taking $SrTi O_{3}$ as a model system, we show that iterative feedback among atomic-layer- and stoichiometry-controlled thin-film epitaxy, hybrid density functional theory, and high-resolution cathodoluminescence spectroscopy allows for the identification of a functional cationic defect, the $Ti$ antisite ( $TiSr$ ) defect. Our cathodoluminescence measurements reveal sub-band-gap luminescence, whose spectral fine structures show excellent quantitative agreement, as well as a one-to-one correspondence, with the theoretically predicted optical transitions from intrinsic point defects such as $TiSr$ . Guided by the theory and spectroscopic results, we also control a cation stoichiometry, and it in turn results in good systematics in cathodoluminescence spectra. Not limited to the identification of $TiSr$ , this approach allows for more reliable, self-consistent defect study, and provides critical insight into a microscopic picture of point defects in complex oxides.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012575; FG02-06ER46327

OSTI ID:: 1470658

Alternate ID(s):: OSTI ID: 1456269

Journal Information:: Physical Review Materials, Vol. 2, Issue 6; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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Title: Identification of a functional point defect in $SrTi O_{3}$