Metallic line defect in wide-bandgap transparent perovskite BaSnO3

Yun, Hwanhui; Topsakal, Mehmet; Prakash, Abhinav; Jalan, Bharat; Jeong, Jong Seok; Birol, Turan; Mkhoyan, K. Andre

doi:10.1126/sciadv.abd4449

Metallic line defect in wide-bandgap transparent perovskite BaSnO₃

Journal Article · Fri Jan 15 00:00:00 EST 2021 · Science Advances

DOI:https://doi.org/10.1126/sciadv.abd4449· OSTI ID:1815429

^[1]; ^[2]; ^[3]; ^[4]; ^[5]; ^[4]; ^[4]

Univ. of Minnesota, Minneapolis, MN (United States); OSTI
Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
Univ. of Minnesota, Minneapolis, MN (United States); Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials
Univ. of Minnesota, Minneapolis, MN (United States)
Univ. of Minnesota, Minneapolis, MN (United States); LG Chem Ltd., Daejeon (Korea)

A line defect with metallic characteristics has been found in optically transparent BaSnO₃ perovskite thin films. The distinct atomic structure of the defect core, composed of Sn and O atoms, was visualized by atomic-resolution scanning transmission electron microscopy (STEM). When doped with La, dopants that replace Ba atoms preferentially segregate to specific crystallographic sites adjacent to the line defect. The electronic structure of the line defect probed in STEM with electron energy-loss spectroscopy was supported by ab initio theory, which indicates the presence of Fermi level–crossing electronic bands that originate from defect core atoms. These metallic line defects also act as electron sinks attracting additional negative charges in these wide-bandgap BaSnO₃ films.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Institute of Standards and Technology (NIST); National Science Foundation (NSF); US Air Force Office of Scientific Research (AFOSR); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1815429

Journal Information:: Science Advances, Journal Name: Science Advances Journal Issue: 3 Vol. 7; ISSN 2375-2548

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: English

References (51)

Novel Nanorod Precipitate Formation in Neodymium and Titanium Codoped Bismuth Ferrite MacLaren, Ian; Wang, Li Qiu; Schaffer, Bernhard Advanced Functional Materials, Vol. 23, Issue 6 https://doi.org/10.1002/adfm.201201835	journal	September 2012
Advanced Computing in Electron Microscopy Kirkland, Earl J. https://doi.org/10.1007/978-1-4419-6533-2	book	January 2010
Electron Energy-Loss Spectroscopy in the Electron Microscope Egerton, R. F. https://doi.org/10.1007/978-1-4419-9583-4	book	January 2011
The crystal chemistry and dielectric properties of the Aurivillius family of complex bismuth oxides with perovskite-like layered structures Frit, B.; Mercurio, J. P. Journal of Alloys and Compounds, Vol. 188 https://doi.org/10.1016/0925-8388(92)90639-Q	journal	October 1992
Electronic structure calculations of solids using the WIEN2k package for material sciences Schwarz, K.; Blaha, P.; Madsen, G. K. H. Computer Physics Communications, Vol. 147, Issue 1-2 https://doi.org/10.1016/S0010-4655(02)00206-0	journal	August 2002
Systematics of atomic displacement parameters in perovskite oxides Chakoumakos, B. C. Physica B: Condensed Matter, Vol. 241-243 https://doi.org/10.1016/S0921-4526(97)00588-7	journal	December 1997
Solid state calculations using WIEN2k Schwarz, Karlheinz; Blaha, Peter Computational Materials Science, Vol. 28, Issue 2 https://doi.org/10.1016/S0927-0256(03)00112-5	journal	October 2003
Improvement of energy loss near edge structure calculation using Wien2k Hébert, C.; Luitz, J.; Schattschneider, P. Micron, Vol. 34, Issue 3-5 https://doi.org/10.1016/S0968-4328(03)00030-1	journal	April 2003
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.053	journal	January 2014
Practical aspects of running the WIEN2k code for electron spectroscopy Hébert, C. Micron, Vol. 38, Issue 1 https://doi.org/10.1016/j.micron.2006.03.010	journal	January 2007
Atomic-scale structure relaxation, chemistry and charge distribution of dislocation cores in SrTiO3 Gao, Peng; Ishikawa, Ryo; Feng, Bin Ultramicroscopy, Vol. 184 https://doi.org/10.1016/j.ultramic.2017.09.006	journal	January 2018
Atomic scale characterization of point and extended defects in niobate thin films Li, Changjian; Song, Dongsheng; Li, Mengsha Ultramicroscopy, Vol. 203 https://doi.org/10.1016/j.ultramic.2019.03.003	journal	August 2019
Simplifying Electron Beam Channeling in Scanning Transmission Electron Microscopy (STEM) Wu, Ryan J.; Mittal, Anudha; Odlyzko, Michael L. Microscopy and Microanalysis, Vol. 23, Issue 4 https://doi.org/10.1017/S143192761700068X	journal	July 2017
A New Line Defect in NdTiO ₃ Perovskite Jeong, Jong Seok; Topsakal, Mehmet; Xu, Peng Nano Letters, Vol. 16, Issue 11 https://doi.org/10.1021/acs.nanolett.6b02532	journal	October 2016
Room-temperature ferroelectricity in strained SrTiO₃ Haeni, J. H.; Irvin, P.; Chang, W. Nature, Vol. 430, Issue 7001, p. 758-761 https://doi.org/10.1038/nature02773	journal	August 2004
Strong polarization enhancement in asymmetric three-component ferroelectric superlattices Lee, Ho Nyung; Christen, Hans M.; Chisholm, Matthew F. Nature, Vol. 433, Issue 7024 https://doi.org/10.1038/nature03261	journal	January 2005
Enhanced current transport at grain boundaries in high-Tc superconductors Klie, R. F.; Buban, J. P.; Varela, M. Nature, Vol. 435, Issue 7041 https://doi.org/10.1038/nature03644	journal	May 2005
Exploiting dimensionality and defect mitigation to create tunable microwave dielectrics Lee, Che-Hui; Orloff, Nathan D.; Birol, Turan Nature, Vol. 502, Issue 7472 https://doi.org/10.1038/nature12582	journal	October 2013
Polar metals by geometric design Kim, T. H.; Puggioni, D.; Yuan, Y. Nature, Vol. 533, Issue 7601 https://doi.org/10.1038/nature17628	journal	April 2016
Atomic scale imaging of competing polar states in a Ruddlesden–Popper layered oxide Stone, Greg; Ophus, Colin; Birol, Turan Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms12572	journal	August 2016
Wide bandgap BaSnO3 films with room temperature conductivity exceeding 104 S cm−1 Prakash, Abhinav; Xu, Peng; Faghaninia, Alireza Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15167	journal	May 2017
Three-dimensional atomic scale electron density reconstruction of octahedral tilt epitaxy in functional perovskites Yuan, Yakun; Lu, Yanfu; Stone, Greg Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-07665-1	journal	December 2018
Microstructure characterization of BaSnO3 thin films on LaAlO3 and PrScO3 substrates from transmission electron microscopy Yun, Hwanhui; Ganguly, Koustav; Postiglione, William Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-28520-9	journal	July 2018
Atomic mapping of Ruddlesden-Popper faults in transparent conducting BaSnO3-based thin films Wang, W. Y.; Tang, Y. L.; Zhu, Y. L. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep16097	journal	November 2015
Orbital ordering in orthorhombic perovskites Goodenough, John B.; Zhou, J. -S. Journal of Materials Chemistry, Vol. 17, Issue 23 https://doi.org/10.1039/b701805c	journal	January 2007
Cation ordering in perovskites King, Graham; Woodward, Patrick M. Journal of Materials Chemistry, Vol. 20, Issue 28 https://doi.org/10.1039/b926757c	journal	January 2010
High carrier mobility in transparent Ba _1−x La _x SnO ₃ crystals with a wide band gap Luo, X.; Oh, Y. S.; Sirenko, A. Applied Physics Letters, Vol. 100, Issue 17 https://doi.org/10.1063/1.4709415	journal	April 2012
Structural and optoelectronic properties, and infrared spectrum of cubic BaSnO ₃ from first principles calculations Moreira, E.; Henriques, J. M.; Azevedo, D. L. Journal of Applied Physics, Vol. 112, Issue 4 https://doi.org/10.1063/1.4745873	journal	August 2012
Structure and transport in high pressure oxygen sputter-deposited BaSnO _3−δ Ganguly, Koustav; Ambwani, Palak; Xu, Peng APL Materials, Vol. 3, Issue 6 https://doi.org/10.1063/1.4919969	journal	June 2015
High-mobility BaSnO ₃ grown by oxide molecular beam epitaxy Raghavan, Santosh; Schumann, Timo; Kim, Honggyu APL Materials, Vol. 4, Issue 1 https://doi.org/10.1063/1.4939657	journal	January 2016
Band alignment at epitaxial BaSnO3/SrTiO3(001) and BaSnO3/LaAlO3(001) heterojunctions Chambers, Scott A.; Kaspar, Tiffany C.; Prakash, Abhinav Applied Physics Letters, Vol. 108, Issue 15 https://doi.org/10.1063/1.4946762	journal	April 2016
Adsorption-controlled growth of La-doped BaSnO ₃ by molecular-beam epitaxy Paik, Hanjong; Chen, Zhen; Lochocki, Edward APL Materials, Vol. 5, Issue 11 https://doi.org/10.1063/1.5001839	journal	November 2017
Atomic radiative and radiationless yields for K and L shells Krause, M. O. Journal of Physical and Chemical Reference Data, Vol. 8, Issue 2 https://doi.org/10.1063/1.555594	journal	April 1979
Anisotropic spin-orbit torque generation in epitaxial SrIrO ₃ by symmetry design Nan, T.; Anderson, T. J.; Gibbons, J. Proceedings of the National Academy of Sciences, Vol. 116, Issue 33 https://doi.org/10.1073/pnas.1812822116	journal	July 2019
Electronic and ionic transport properties and other physical aspects of perovskites Goodenough, J. B. Reports on Progress in Physics, Vol. 67, Issue 11 https://doi.org/10.1088/0034-4885/67/11/R01	journal	September 2004
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Connections between the electron-energy-loss spectra, the local electronic structure, and the physical properties of a material: A study of nickel aluminum alloys Muller, David A.; Singh, David J.; Silcox, John Physical Review B, Vol. 57, Issue 14 https://doi.org/10.1103/PhysRevB.57.8181	journal	April 1998
HRTEM and EELS study of screw dislocation cores in SrTiO 3 Zhang, Zaoli; Sigle, Wilfried; Kurtz, Wolfgang Physical Review B, Vol. 69, Issue 14 https://doi.org/10.1103/PhysRevB.69.144103	journal	April 2004
Atomic-resolution chemical mapping using energy-dispersive x-ray spectroscopy D’Alfonso, A. J.; Freitag, B.; Klenov, D. Physical Review B, Vol. 81, Issue 10 https://doi.org/10.1103/PhysRevB.81.100101	journal	March 2010
Physical properties of transparent perovskite oxides (Ba,La)SnO 3 with high electrical mobility at room temperature Kim, Hyung Joon; Kim, Useong; Kim, Tai Hoon Physical Review B, Vol. 86, Issue 16 https://doi.org/10.1103/PhysRevB.86.165205	journal	October 2012
Probing core-electron orbitals by scanning transmission electron microscopy and measuring the delocalization of core-level excitations Jeong, Jong Seok; Odlyzko, Michael L.; Xu, Peng Physical Review B, Vol. 93, Issue 16 https://doi.org/10.1103/PhysRevB.93.165140	journal	April 2016
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Two-Dimensional Mapping of Chemical Information at Atomic Resolution Bosman, M.; Keast, V. J.; García-Muñoz, J. L. Physical Review Letters, Vol. 99, Issue 8 https://doi.org/10.1103/PhysRevLett.99.086102	journal	August 2007
Visibility of single heavy atoms on thin crystalline silicon in simulated annular dark-field STEM images Loane, R. F.; Kirkland, E. J.; Silcox, J. Acta Crystallographica Section A Foundations of Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0108767388006403	journal	November 1988
The scattering of electrons by atoms and crystals. I. A new theoretical approach Cowley, J. M.; Moodie, A. F. Acta Crystallographica, Vol. 10, Issue 10, p. 609-619 https://doi.org/10.1107/S0365110X57002194	journal	October 1957
Hybrid molecular beam epitaxy for the growth of stoichiometric BaSnO ₃ Prakash, Abhinav; Dewey, John; Yun, Hwanhui Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 33, Issue 6 https://doi.org/10.1116/1.4933401	journal	November 2015
Electronic structure of BaSnO ₃ investigated by high-energy-resolution electron energy-loss spectroscopy and ab initio calculations Yun, Hwanhui; Topsakal, Mehmet; Prakash, Abhinav Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 36, Issue 3 https://doi.org/10.1116/1.5026298	journal	May 2018
Atomic-Scale Chemical Imaging of Composition and Bonding by Aberration-Corrected Microscopy Muller, D. A.; Kourkoutis, L. F.; Murfitt, M. Science, Vol. 319, Issue 5866 https://doi.org/10.1126/science.1148820	journal	February 2008
Emergence of room-temperature ferroelectricity at reduced dimensions Lee, D.; Lu, H.; Gu, Y. Science, Vol. 349, Issue 6254 https://doi.org/10.1126/science.aaa6442	journal	September 2015
High Mobility in a Stable Transparent Perovskite Oxide Kim, Hyung Joon; Kim, Useong; Kim, Hoon Min Applied Physics Express, Vol. 5, Issue 6 https://doi.org/10.1143/APEX.5.061102	journal	May 2012
Supporting data for Metallic line defect in wide-bandgap transparent perovskite BaSnO₃ Yun, Hwanhui; Topsakal, Mehmet; Prakash, Abhinav Data Repository for the University of Minnesota (DRUM) https://doi.org/10.13020/c87s-tk09	dataset	January 2021

Similar Records

Photoconductivity of transparent perovskite semiconductor BaSnO{sub 3} and SrTiO{sub 3} epitaxial thin films

Journal Article · Sun Feb 28 23:00:00 EST 2016 · Applied Physics Letters · OSTI ID:22591761

Band alignment at epitaxial BaSnO{sub 3}/SrTiO{sub 3}(001) and BaSnO{sub 3}/LaAlO{sub 3}(001) heterojunctions

Journal Article · Mon Apr 11 00:00:00 EDT 2016 · Applied Physics Letters · OSTI ID:22591561

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

Metallic line defect in wide-bandgap transparent perovskite BaSnO3

Citation Formats

References (51)

Similar Records

Related Subjects

Metallic line defect in wide-bandgap transparent perovskite BaSnO₃