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Title: Ba{sub 2}TeO: A new layered oxytelluride

Abstract

Single crystals of the new semiconducting oxytelluride phase, Ba{sub 2}TeO, were synthesized from barium oxide powder and elemental tellurium in a molten barium metal flux. Ba{sub 2}TeO crystallizes in tetragonal symmetry with space group P4/nmm (#129), a=5.0337(1) Å, c=9.9437(4) Å, Z=2. The crystals were characterized by single crystal x-ray diffraction, heat capacity and optical measurements. The optical measurements along with electronic band structure calculations indicate semiconductor behavior with a band gap of 2.93 eV. Resistivity measurements show that Ba{sub 2}TeO is highly insulating. - Graphical abstract: Starting from a simple stacking of rocksalt layers, the final structure of Ba{sub 2}TeO can be obtained by accommodation of structural strain via atom displacements. Density of states calculations and optical absorbance measurements show that Ba{sub 2}TeO has a band gap of 2.93 eV, indicative of semiconductor behavior. - Highlights: • Single crystal synthesis of a new layered oxytelluride, Ba{sub 2}TeO. • The structure features inverse PbO-type BaO layers and NaCl-type BaTe layers. • Optical absorbance show Ba{sub 2}TeO to be a semiconductor with a 2.93 eV gap. • Density of states indicate a small hybridization between Te 5p and Ba 5d states. • The BaTe (BaO) layers dominate the heat capacity at lowmore » (high) temperatures.« less

Authors:
 [1];  [1];  [1];  [1]; ;  [1];  [2];  [1]
  1. National High Magnetic Field Laboratory, Condensed Matter Sciences Department, 1800 E. Paul Dirac Dr., Tallahassee, FL 32310 (United States)
  2. Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37831 (United States)
Publication Date:
OSTI Identifier:
22443540
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 222; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BARIUM; BARIUM OXIDES; DENSITY OF STATES; HYBRIDIZATION; MONOCRYSTALS; POWDERS; SEMICONDUCTOR MATERIALS; SPACE GROUPS; SPECIFIC HEAT; SYNTHESIS; TETRAGONAL LATTICES; X-RAY DIFFRACTION

Citation Formats

Besara, T., Ramirez, D., Florida Agricultural and Mechanical University—Florida State University College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St., Tallahassee, FL 32310, Sun, J., Florida Agricultural and Mechanical University—Florida State University College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St., Tallahassee, FL 32310, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37831, Whalen, J. B., Specialized Crystal Processing, Inc., 400 Capital Circle SE, Suite 18227, Tallahassee, FL 32301, Tokumoto, T. D., McGill, S. A., Singh, D. J., Siegrist, T., and Florida Agricultural and Mechanical University—Florida State University College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St., Tallahassee, FL 32310. Ba{sub 2}TeO: A new layered oxytelluride. United States: N. p., 2015. Web. doi:10.1016/J.JSSC.2014.11.003.
Besara, T., Ramirez, D., Florida Agricultural and Mechanical University—Florida State University College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St., Tallahassee, FL 32310, Sun, J., Florida Agricultural and Mechanical University—Florida State University College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St., Tallahassee, FL 32310, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37831, Whalen, J. B., Specialized Crystal Processing, Inc., 400 Capital Circle SE, Suite 18227, Tallahassee, FL 32301, Tokumoto, T. D., McGill, S. A., Singh, D. J., Siegrist, T., & Florida Agricultural and Mechanical University—Florida State University College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St., Tallahassee, FL 32310. Ba{sub 2}TeO: A new layered oxytelluride. United States. doi:10.1016/J.JSSC.2014.11.003.
Besara, T., Ramirez, D., Florida Agricultural and Mechanical University—Florida State University College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St., Tallahassee, FL 32310, Sun, J., Florida Agricultural and Mechanical University—Florida State University College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St., Tallahassee, FL 32310, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37831, Whalen, J. B., Specialized Crystal Processing, Inc., 400 Capital Circle SE, Suite 18227, Tallahassee, FL 32301, Tokumoto, T. D., McGill, S. A., Singh, D. J., Siegrist, T., and Florida Agricultural and Mechanical University—Florida State University College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St., Tallahassee, FL 32310. Sun . "Ba{sub 2}TeO: A new layered oxytelluride". United States. doi:10.1016/J.JSSC.2014.11.003.
@article{osti_22443540,
title = {Ba{sub 2}TeO: A new layered oxytelluride},
author = {Besara, T. and Ramirez, D. and Florida Agricultural and Mechanical University—Florida State University College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St., Tallahassee, FL 32310 and Sun, J. and Florida Agricultural and Mechanical University—Florida State University College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St., Tallahassee, FL 32310 and Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37831 and Whalen, J. B. and Specialized Crystal Processing, Inc., 400 Capital Circle SE, Suite 18227, Tallahassee, FL 32301 and Tokumoto, T. D. and McGill, S. A. and Singh, D. J. and Siegrist, T. and Florida Agricultural and Mechanical University—Florida State University College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer St., Tallahassee, FL 32310},
abstractNote = {Single crystals of the new semiconducting oxytelluride phase, Ba{sub 2}TeO, were synthesized from barium oxide powder and elemental tellurium in a molten barium metal flux. Ba{sub 2}TeO crystallizes in tetragonal symmetry with space group P4/nmm (#129), a=5.0337(1) Å, c=9.9437(4) Å, Z=2. The crystals were characterized by single crystal x-ray diffraction, heat capacity and optical measurements. The optical measurements along with electronic band structure calculations indicate semiconductor behavior with a band gap of 2.93 eV. Resistivity measurements show that Ba{sub 2}TeO is highly insulating. - Graphical abstract: Starting from a simple stacking of rocksalt layers, the final structure of Ba{sub 2}TeO can be obtained by accommodation of structural strain via atom displacements. Density of states calculations and optical absorbance measurements show that Ba{sub 2}TeO has a band gap of 2.93 eV, indicative of semiconductor behavior. - Highlights: • Single crystal synthesis of a new layered oxytelluride, Ba{sub 2}TeO. • The structure features inverse PbO-type BaO layers and NaCl-type BaTe layers. • Optical absorbance show Ba{sub 2}TeO to be a semiconductor with a 2.93 eV gap. • Density of states indicate a small hybridization between Te 5p and Ba 5d states. • The BaTe (BaO) layers dominate the heat capacity at low (high) temperatures.},
doi = {10.1016/J.JSSC.2014.11.003},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = ,
volume = 222,
place = {United States},
year = {2015},
month = {2}
}

Works referencing / citing this record:

CSD 1057193: Experimental Crystal Structure Determination: ICSD 428396 : ICSD Structure : (Ba2 O Te)n
dataset, March 2015