Antiferromagnetic Semiconductor BaFMn0.5Te with Unique Mn Ordering and Red Photoluminescence

Chen, Haijie; McClain, Rebecca; He, Jiangang; Zhang, Chi; Olding, Jack N.; dos Reis, Roberto; Bao, Jin-Ke; Hadar, Ido; Spanopoulos, Ioannis; Malliakas, Christos D.; He, Yihui; Chung, Duck Young; Kwok, Wai-Kwong; Weiss, Emily A.; Dravid, Vinayak P.; Wolverton, Christopher; Kanatzidis, Mercouri G.

doi:10.1021/jacs.9b09382

Title: Antiferromagnetic Semiconductor BaFMn_0.5Te with Unique Mn Ordering and Red Photoluminescence

Journal Article · Mon Oct 07 00:00:00 EDT 2019 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.9b09382· OSTI ID:1578051

^[1];

^[2];

^[2]; Zhang, Chi ^[2];

^[2]; dos Reis, Roberto ^[2];

^[3];

^[2];

^[2]; Chung, Duck Young ^[3]; Kwok, Wai-Kwong ^[3];

^[2];

^[1]

Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
Northwestern Univ., Evanston, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Semiconductors possessing both magnetic and optoelectronic properties are rare and promise applications in opto-spintronics. In this work, we report the mixed-anion semiconductor BaFMn_0.5Te with a band gap of 1.76 eV and a work function of 5.08 eV, harboring both antiferromagnetism (AFM) and strong red photoluminescence (PL). The synthesis of BaFMn_0.5Te in quantitative yield was accomplished using the "panoramic synthesis" technique and synchrotron radiation to obtain the full reaction map, from which we determined that the compound forms upon heating at 850 degrees C via an intermediate unknown phase. The structure refinement required the use of a (3+1)-dimensional superspace group Cmme(alpha 01/2)0ss. The material crystallizes into a ZrCuSiAs-like structure with alternating [BaF]⁺ and [Mn0.5Te]^- layers and has a commensurately modulated structure with the q-vector of 1/6a* + 1/6b* + 1/2c* at room temperature arising from the unique ordering pattern of Mn²⁺ cations. Long-range AFM order emerges below 90 K, with two-dimensional short-range AFM correlations above the transition temperature. First-principles calculations suggest that BaFMn_0.5Te is an indirect band gap semiconductor with the gap opening between Te 5p and Mn 3d orbitals, and the magnetic interactions between nearest-neighbor Mn²⁺ atoms are antiferromagnetic. Steady-state PL spectra show a broad strong emission centered at similar to 700 nm, which we believe originates from the energy manifolds of the modulated Mn²⁺ sublattice and its defects. Time-resolved PL measurements reveal an increase in excited-state lifetimes with longer probe wavelengths, from 93 ns (at 650 nm) to 345 ns (at 800 nm), and a delayed growth (6.5 ± 0.3 ns) in the kinetics at 800 nm with a concomitant decay (4.1 ± 0.1 ns) at 675 nm. Together, these observations predict that there are multiple emissive states, with higher energy states populating lower energy states by energy transfer.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357; AC02-05CH11231

OSTI ID:: 1578051

Journal Information:: Journal of the American Chemical Society, Vol. 141, Issue 43; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 7 works

Citation information provided by
Web of Science

References (56)

Direct Gap Semiconductors Pb ₂ BiS ₂ I ₃ , Sn ₂ BiS ₂ I ₃ , and Sn ₂ BiSI ₅ Islam, Saiful M.; Malliakas, Christos D.; Sarma, Debajit Chemistry of Materials, Vol. 28, Issue 20 https://doi.org/10.1021/acs.chemmater.6b02691	journal	October 2016
Antiperovskite Chalco-Halides Ba3(FeS4)Cl, Ba3(FeS4)Br and Ba3(FeSe4)Br with Spin Super-Super Exchange Zhang, Xian; Liu, Kai; He, Jian-Qiao Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep15910	journal	November 2015
Electrically tunable multiple Dirac cones in thin films of the (LaO)2(SbSe2)2 family of materials Dong, Xiao-Yu; Wang, Jian-Feng; Zhang, Rui-Xing Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9517	journal	October 2015
Superconductivity in BaTi ₂ Sb ₂ O with a d ¹ Square Lattice Yajima, Takeshi; Nakano, Kousuke; Takeiri, Fumitaka Journal of the Physical Society of Japan, Vol. 81, Issue 10 https://doi.org/10.1143/JPSJ.81.103706	journal	October 2012
Ba _{1– x} Na _x Ti ₂ Sb ₂ O (0.0 ≤ x ≤ 0.33): A Layered Titanium-Based Pnictide Oxide Superconductor Doan, Phuong; Gooch, Melissa; Tang, Zhongjia Journal of the American Chemical Society, Vol. 134, Issue 40 https://doi.org/10.1021/ja3078889	journal	September 2012
Expanding frontiers in materials chemistry and physics with multiple anions Kageyama, Hiroshi; Hayashi, Katsuro; Maeda, Kazuhiko Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-02838-4	journal	February 2018
An oxyhydride of BaTiO3 exhibiting hydride exchange and electronic conductivity Kobayashi, Yoji; Hernandez, Olivier J.; Sakaguchi, Tatsunori Nature Materials, Vol. 11, Issue 6 https://doi.org/10.1038/nmat3302	journal	April 2012
Layered Perovskite Oxychloride Bi ₄ NbO ₈ Cl: A Stable Visible Light Responsive Photocatalyst for Water Splitting Fujito, Hironori; Kunioku, Hironobu; Kato, Daichi Journal of the American Chemical Society, Vol. 138, Issue 7 https://doi.org/10.1021/jacs.5b11191	journal	February 2016
Hard and Soft Acids and Bases Pearson, Ralph G. Journal of the American Chemical Society, Vol. 85, Issue 22 https://doi.org/10.1021/ja00905a001	journal	November 1963
Unique Metallic Wires in a Novel Quasi-1D Compound. Synthesis, Crystal and Electronic Structure, and Properties of Ni ₈ Bi ₈ SI Baranov, Alexey I.; Kloo, Lars; Olenev, Andrei V. Journal of the American Chemical Society, Vol. 123, Issue 49 https://doi.org/10.1021/ja0167001	journal	December 2001
Ae ₂ Sb ₂ X ₄ F ₂ (Ae = Sr, Ba): New Members of the Homologous Series Ae ₂ M ₁₊ _n X ₃₊ _n F ₂ Designed from Rock Salt and Fluorite 2D Building Blocks Kabbour, Houria; Cario, Laurent Inorganic Chemistry, Vol. 45, Issue 6 https://doi.org/10.1021/ic051969x	journal	March 2006
Thallium Chalcohalides for X-ray and γ-ray Detection Johnsen, Simon; Liu, Zhifu; Peters, John A. Journal of the American Chemical Society, Vol. 133, Issue 26 https://doi.org/10.1021/ja202540t	journal	July 2011
Photoconductivity in the Chalcohalide Semiconductor, SbSeI: a New Candidate for Hard Radiation Detection Wibowo, Arief C.; Malliakas, Christos D.; Liu, Zhifu Inorganic Chemistry, Vol. 52, Issue 12 https://doi.org/10.1021/ic401086r	journal	May 2013
Defect Antiperovskite Compounds Hg ₃ Q ₂ I ₂ (Q = S, Se, and Te) for Room-Temperature Hard Radiation Detection He, Yihui; Kontsevoi, Oleg Y.; Stoumpos, Constantinos C. Journal of the American Chemical Society, Vol. 139, Issue 23 https://doi.org/10.1021/jacs.7b03174	journal	May 2017
Synthesis and Structure of a New Quinary Sulfide Halide: LaCa ₂ GeS ₄ Cl ₃ Gitzendanner, Robert L.; DiSalvo, Francis J. Inorganic Chemistry, Vol. 35, Issue 9 https://doi.org/10.1021/ic951184z	journal	January 1996
Noncentrosymmetric Inorganic Open-Framework Chalcohalides with Strong Middle IR SHG and Red Emission: Ba ₃ AGa ₅ Se ₁₀ Cl ₂ (A = Cs, Rb, K) Yu, Peng; Zhou, Liu-Jiang; Chen, Ling Journal of the American Chemical Society, Vol. 134, Issue 4 https://doi.org/10.1021/ja209711x	journal	January 2012
Deep-Ultraviolet Nonlinear Optical Crystals: Ba ₃ P ₃ O ₁₀ X (X = Cl, Br) Yu, Peng; Wu, Li-Ming; Zhou, Liu-Jiang Journal of the American Chemical Society, Vol. 136, Issue 1 https://doi.org/10.1021/ja411272y	journal	December 2013
Iron Oxyfluorides as High Capacity Cathode Materials for Lithium Batteries Pereira, N.; Badway, F.; Wartelsky, M. Journal of The Electrochemical Society, Vol. 156, Issue 6, p. A407-A416 https://doi.org/10.1149/1.3106132	journal	January 2009
Comprehensive Insights into the Structural and Chemical Changes in Mixed-Anion FeOF Electrodes by Using Operando PDF and NMR Spectroscopy Wiaderek, Kamila M.; Borkiewicz, Olaf J.; Castillo-Martínez, Elizabeth Journal of the American Chemical Society, Vol. 135, Issue 10 https://doi.org/10.1021/ja400229v	journal	March 2013
AgNa(VO ₂ F ₂ ) ₂ : A Trioxovanadium Fluoride with Unconventional Electrochemical Properties Donakowski, Martin D.; Görne, Arno; Vaughey, John T. Journal of the American Chemical Society, Vol. 135, Issue 26 https://doi.org/10.1021/ja404189t	journal	June 2013
Li6PS5X: A Class of Crystalline Li-Rich Solids With an Unusually High Li+ Mobility Deiseroth, Hans-Jörg; Kong, Shiao-Tong; Eckert, Hellmut Angewandte Chemie International Edition, Vol. 47, Issue 4 https://doi.org/10.1002/anie.200703900	journal	January 2008
Influence of Lattice Polarizability on the Ionic Conductivity in the Lithium Superionic Argyrodites Li ₆ PS ₅ X (X = Cl, Br, I) Kraft, Marvin A.; Culver, Sean P.; Calderon, Mario Journal of the American Chemical Society, Vol. 139, Issue 31 https://doi.org/10.1021/jacs.7b06327	journal	July 2017
Superionic Conductivity in Lithium-Rich Anti-Perovskites Zhao, Yusheng; Daemen, Luke L. Journal of the American Chemical Society, Vol. 134, Issue 36 https://doi.org/10.1021/ja305709z	journal	August 2012
Bi1−xSrxCuSeO oxyselenides as promising thermoelectric materials Zhao, L. D.; Berardan, D.; Pei, Y. L. Applied Physics Letters, Vol. 97, Issue 9 https://doi.org/10.1063/1.3485050	journal	August 2010
Remarkable Enhancement in Thermoelectric Performance of BiCuSeO by Cu Deficiencies Liu, Yong; Zhao, Li-Dong; Liu, Yaochun Journal of the American Chemical Society, Vol. 133, Issue 50 https://doi.org/10.1021/ja2091195	journal	December 2011
Iron-Based Layered Superconductor La[O _1- _x F _x ]FeAs ( x = 0.05−0.12) with T _c = 26 K Kamihara, Yoichi; Watanabe, Takumi; Hirano, Masahiro Journal of the American Chemical Society, Vol. 130, Issue 11 https://doi.org/10.1021/ja800073m	journal	March 2008
Superconductivity at 43 K in an iron-based layered compound LaO1-xFxFeAs Takahashi, Hiroki; Igawa, Kazumi; Arii, Kazunobu Nature, Vol. 453, Issue 7193 https://doi.org/10.1038/nature06972	journal	April 2008
Superconductivity at 43 K in SmFeAsO1-xF x Chen, X. H.; Wu, T.; Wu, G. Nature, Vol. 453, Issue 7196 https://doi.org/10.1038/nature07045	journal	May 2008
Enhanced superconductivity of SmFeAsO co-doped by Scandium and Fluorine to increase chemical inner pressure Chen, Haijie; Zheng, Ming; Fang, Aihua Journal of Solid State Chemistry, Vol. 194 https://doi.org/10.1016/j.jssc.2012.07.033	journal	October 2012
Transparent p -type semiconductor: LaCuOS layered oxysulfide Ueda, K.; Inoue, S.; Hirose, S. Applied Physics Letters, Vol. 77, Issue 17 https://doi.org/10.1063/1.1319507	journal	October 2000
Degenerate p-type conductivity in wide-gap LaCuOS1−xSex (x=0–1) epitaxial films Hiramatsu, Hidenori; Ueda, Kazushige; Ohta, Hiromichi Applied Physics Letters, Vol. 82, Issue 7 https://doi.org/10.1063/1.1544643	journal	February 2003
Preparation, Characterization, and Structural Phase Transitions in a New Family of Semiconducting Transition Metal Oxychalcogenides β-La ₂ O ₂ M Se ₂ ( M = Mn, Fe) McCabe, Emma E.; Free, David G.; Mendis, Budhika G. Chemistry of Materials, Vol. 22, Issue 22 https://doi.org/10.1021/cm1023103	journal	November 2010
Infinitely Adaptive Transition Metal Oxychalcogenides: The Modulated Structures of Ce ₂ O ₂ MnSe ₂ and (Ce _0.78 La _0.22 ) ₂ O ₂ MnSe ₂ Wang, Chun-Hai; Ainsworth, Chris M.; Gui, Dong-Yun Chemistry of Materials, Vol. 27, Issue 8 https://doi.org/10.1021/acs.chemmater.5b00666	journal	April 2015
3D Transition Metal Ordering and Rietveld Stacking Fault Quantification in the New Oxychalcogenides La ₂ O ₂ Cu _{2–4 x} Cd _{2 x} Se ₂ Ainsworth, Chris M.; Lewis, James W.; Wang, Chun-Hai Chemistry of Materials, Vol. 28, Issue 9 https://doi.org/10.1021/acs.chemmater.6b00924	journal	April 2016
A new iron oxyselenide Ce ₂ O ₂ FeSe ₂ : synthesis and characterisation McCabe, Emma E.; Free, David G.; Evans, John S. O. Chem. Commun., Vol. 47, Issue 4 https://doi.org/10.1039/C0CC03477K	journal	January 2011
Crystal structure and magnetic modulation in $β - C e_{2} O_{2} FeS e_{2}$ Wang, Chun-Hai; Ainsworth, C. M.; Champion, S. D. Physical Review Materials, Vol. 1, Issue 3 https://doi.org/10.1103/PhysRevMaterials.1.034403	journal	August 2017
Synthesis, crystal structure, and optical properties of CeMn0.5OSe Ijjaali, Ismail; Mitchell, Kwasi; Haynes, Christy L. Journal of Solid State Chemistry, Vol. 176, Issue 1 https://doi.org/10.1016/S0022-4596(03)00385-2	journal	November 2003
A magneto-electro-optical effect in a plasmonic nanowire material Valente, João; Ou, Jun-Yu; Plum, Eric Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8021	journal	April 2015
In situ studies of a platform for metastable inorganic crystal growth and materials discovery Shoemaker, D. P.; Hu, Y. -J.; Chung, D. Y. Proceedings of the National Academy of Sciences, Vol. 111, Issue 30 https://doi.org/10.1073/pnas.1406211111	journal	July 2014
Understanding Fluxes as Media for Directed Synthesis: In Situ Local Structure of Molten Potassium Polysulfides Shoemaker, Daniel P.; Chung, Duck Young; Mitchell, J. F. Journal of the American Chemical Society, Vol. 134, Issue 22 https://doi.org/10.1021/ja303047e	journal	May 2012
Panoramic Synthesis as an Effective Materials Discovery Tool: The System Cs/Sn/P/Se as a Test Case Haynes, Alyssa S.; Stoumpos, Constantinos C.; Chen, Haijie Journal of the American Chemical Society, Vol. 139, Issue 31 https://doi.org/10.1021/jacs.7b05423	journal	July 2017
Oligomerization Versus Polymerization of Te _x ⁿ ^- in the Polytelluride Compound BaBiTe ₃ . Structural Characterization, Electronic Structure, and Thermoelectric Properties Chung, Duck-Young; Jobic, Stéphane; Hogan, Tim Journal of the American Chemical Society, Vol. 119, Issue 10 https://doi.org/10.1021/ja9636496	journal	March 1997
Crystallographic Computing System JANA2006: General features Petříček, Václav; Dušek, Michal; Palatinus, Lukáš Zeitschrift für Kristallographie - Crystalline Materials, Vol. 229, Issue 5 https://doi.org/10.1515/zkri-2014-1737	journal	January 2014
Quaternary rubidium copper tin sulfides (Rb2Cu2SnS4, A2Cu2Sn2S6 (A = Na, K, Rb, Cs), A2Cu2Sn2Se6 (A = K, Rb), potassium gold tin sulfides, K2Au2SnS4, and K2Au2Sn2S6. Syntheses, structures, and properties of new solid-state chalcogenides based on tetrahedral [SnS4]4- units Liao, Ju Hsiou; Kanatzidis, Mercouri G. Chemistry of Materials, Vol. 5, Issue 10 https://doi.org/10.1021/cm00034a029	journal	October 1993
Discovery-Synthesis, Design, and Prediction of Chalcogenide Phases Kanatzidis, Mercouri G. Inorganic Chemistry, Vol. 56, Issue 6 https://doi.org/10.1021/acs.inorgchem.7b00188	journal	March 2017
Zur Kenntnis von BaMnF5: Eine Jahn-Teller-verzerrte Variante von BaGaF5 Bukovec, P.; Hoppe, R. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 509, Issue 2 https://doi.org/10.1002/zaac.19845090214	journal	February 1984
Notizen: Zur Darstellung und Kristallstruktur von Ba ₂ MnTe ₃ / Preparation and Crystal Structure of Ba ₂ MnTe ₃ Matje, Peter; Müller, Wiking; Schäfer, Herbbert Zeitschrift für Naturforschung B, Vol. 32, Issue 7 https://doi.org/10.1515/znb-1977-0724	journal	July 1977
ZrCuSiAs: A “filled” PbFCl type Johnson, V.; Jeitschko, W. Journal of Solid State Chemistry, Vol. 11, Issue 2 https://doi.org/10.1016/0022-4596(74)90111-X	journal	October 1974
Dramatic modification of the magnetic properties of lamellar manganese trithiophosphonite (MnPS3) upon intercalation Clement, R.; Girerd, J. J.; Morgenstern-Badarau, I. Inorganic Chemistry, Vol. 19, Issue 9 https://doi.org/10.1021/ic50211a079	journal	September 1980
Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor ${CrTe}_{3}$ McGuire, Michael A.; Garlea, V. Ovidiu; Kc, Santosh Physical Review B, Vol. 95, Issue 14 https://doi.org/10.1103/PhysRevB.95.144421	journal	April 2017
Weak Ferromagnetism and Field-Induced Spin Reorientation in $K_{2} V_{3} O_{8}$ Lumsden, M. D.; Sales, B. C.; Mandrus, D. Physical Review Letters, Vol. 86, Issue 1 https://doi.org/10.1103/PhysRevLett.86.159	journal	January 2001
Spin Waves Van Kranendonk, J.; Van Vleck, J. H. Reviews of Modern Physics, Vol. 30, Issue 1 https://doi.org/10.1103/RevModPhys.30.1	journal	January 1958
Antiferromagnetic opto-spintronics Němec, P.; Fiebig, M.; Kampfrath, T. Nature Physics, Vol. 14, Issue 3 https://doi.org/10.1038/s41567-018-0051-x	journal	March 2018
Spin transport and spin torque in antiferromagnetic devices Železný, J.; Wadley, P.; Olejník, K. Nature Physics, Vol. 14, Issue 3 https://doi.org/10.1038/s41567-018-0062-7	journal	March 2018
Large magneto-optical Kerr effect and imaging of magnetic octupole domains in an antiferromagnetic metal Higo, Tomoya; Man, Huiyuan; Gopman, Daniel B. Nature Photonics, Vol. 12, Issue 2 https://doi.org/10.1038/s41566-017-0086-z	journal	January 2018
Opto-Spintronics: Photoisomerization-Induced Spin State Switching at 300 K in Photochrome Cobalt–Dioxolene Thin Films Paquette, Michelle M.; Plaul, Daniel; Kurimoto, Aiko Journal of the American Chemical Society, Vol. 140, Issue 44 https://doi.org/10.1021/jacs.8b09190	journal	October 2018

Similar Records

The Subchalcogenides Ir₂In₈Q (Q = S, Se, Te): Dirac Semimetal Candidates with Re-entrant Structural Modulation

Journal Article · Wed Mar 11 00:00:00 EDT 2020 · Journal of the American Chemical Society · OSTI ID:1578051

Khoury, Jason F.; Rettie, Alexander J. E.; Robredo, Iñigo; +8 more

Growth of centimeter-scale atomically thin MoS{sub 2} films by pulsed laser deposition

Journal Article · Fri May 01 00:00:00 EDT 2015 · APL materials · OSTI ID:1578051

Siegel, Gene; Venkata Subbaiah, Y. P.; Prestgard, Megan C.; +1 more

Systematic DFT study of the impact of anionic variations on the physical properties of Cd1-xMnxX (XS, Se, Te; x = 6.25%)

Journal Article · Thu Nov 15 00:00:00 EST 2018 · Materials Research Bulletin · OSTI ID:1578051

Mahmood, Q.; Khalil, S.; Laref, A.

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
panoramic synthesis
modulated structure
photoluminescence
magnetism

Title: Antiferromagnetic Semiconductor BaFMn0.5Te with Unique Mn Ordering and Red Photoluminescence

Citation Formats

References (56)

Linked Research (1)

Similar Records

Related Subjects

Title: Antiferromagnetic Semiconductor BaFMn_0.5Te with Unique Mn Ordering and Red Photoluminescence