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Title: New stable ternary alkaline-earth metal Pb(II) oxides: Ca / Sr / BaPb 2 O 3 and BaPbO 2

Abstract

The different but related chemical behaviors of Pb(II) oxides compared to Sn(II) oxides, and the existence of known alkali/alkali-earth metal Sn(II) ternary phases, suggest that there should be additional ternary Pb(II) oxide phases. Here, we report structure searches on the ternary alkaline-earth metal Pb(II) oxides leading to four new phases. These are two ternary Pb(II) oxides, SrPb 2O 3 and BaPb 2O 3, which have larger chemical potential stability ranges compared with the corresponding Sn(II) oxides, and additionally two other ternary Pb(II) oxides, CaPb 2O 3 and BaPbO 2, for which there are no corresponding Sn(II) oxides. Those Pb(II) oxides are stabilized by Pb-rich conditions. These structures follow the Zintl behavior and consist of basic structural motifs of (PbO 3) 4- anionic units separated and stabilized by the alkaline-earth metal ions. They show wide band gaps ranging from 2.86 to 3.12 eV, and two compounds (CaPb 2O 3 and SrPb 2O 3) show rather light hole effective masses (around 2m 0). The valence band maxima of these compounds have a Pb-6s/O-2p antibonding character, which may lead to p-type defect (or doping) tolerant behavior. This then suggests alkaline-earth metal Pb(II) oxides may be potential p-type transparent conducting oxides.

Authors:
 [1];  [2];  [3]
  1. Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy; Jilin Univ., Changchun (China). Key Lab. of Automobile Materials of MOE, College of Materials Science and Engineering
  2. Jilin Univ., Changchun (China). Key Lab. of Automobile Materials of MOE, College of Materials Science and Engineering
  3. Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Univ. of Missouri, Columbia, MO (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1399366
Alternate Identifier(s):
OSTI ID: 1399629
Grant/Contract Number:  
SC0014607; SC0001299; FG02-09ER46577
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 5; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; oxides

Citation Formats

Li, Yuwei, Zhang, Lijun, and Singh, David J. New stable ternary alkaline-earth metal Pb(II) oxides: Ca/Sr/BaPb2O3 and BaPbO2. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.055001.
Li, Yuwei, Zhang, Lijun, & Singh, David J. New stable ternary alkaline-earth metal Pb(II) oxides: Ca/Sr/BaPb2O3 and BaPbO2. United States. doi:10.1103/PhysRevMaterials.1.055001.
Li, Yuwei, Zhang, Lijun, and Singh, David J. Mon . "New stable ternary alkaline-earth metal Pb(II) oxides: Ca/Sr/BaPb2O3 and BaPbO2". United States. doi:10.1103/PhysRevMaterials.1.055001. https://www.osti.gov/servlets/purl/1399366.
@article{osti_1399366,
title = {New stable ternary alkaline-earth metal Pb(II) oxides: Ca/Sr/BaPb2O3 and BaPbO2},
author = {Li, Yuwei and Zhang, Lijun and Singh, David J.},
abstractNote = {The different but related chemical behaviors of Pb(II) oxides compared to Sn(II) oxides, and the existence of known alkali/alkali-earth metal Sn(II) ternary phases, suggest that there should be additional ternary Pb(II) oxide phases. Here, we report structure searches on the ternary alkaline-earth metal Pb(II) oxides leading to four new phases. These are two ternary Pb(II) oxides, SrPb2O3 and BaPb2O3, which have larger chemical potential stability ranges compared with the corresponding Sn(II) oxides, and additionally two other ternary Pb(II) oxides, CaPb2O3 and BaPbO2, for which there are no corresponding Sn(II) oxides. Those Pb(II) oxides are stabilized by Pb-rich conditions. These structures follow the Zintl behavior and consist of basic structural motifs of (PbO3)4- anionic units separated and stabilized by the alkaline-earth metal ions. They show wide band gaps ranging from 2.86 to 3.12 eV, and two compounds (CaPb2O3 and SrPb2O3) show rather light hole effective masses (around 2m0). The valence band maxima of these compounds have a Pb-6s/O-2p antibonding character, which may lead to p-type defect (or doping) tolerant behavior. This then suggests alkaline-earth metal Pb(II) oxides may be potential p-type transparent conducting oxides.},
doi = {10.1103/PhysRevMaterials.1.055001},
journal = {Physical Review Materials},
issn = {2475-9953},
number = 5,
volume = 1,
place = {United States},
year = {2017},
month = {10}
}

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