New stable ternary alkaline-earth metal Pb(II) oxides: Ca/Sr/BaPb2O3 and BaPbO2

Li, Yuwei; Zhang, Lijun; Singh, David J.

doi:10.1103/PhysRevMaterials.1.055001

Title: New stable ternary alkaline-earth metal Pb(II) oxides: ${Ca / Sr / BaPb}_{2} O_{3}$ and ${BaPbO}_{2}$

Journal Article · Mon Oct 16 00:00:00 EDT 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.055001· OSTI ID:1399366

Li, Yuwei ^[1]; Zhang, Lijun ^[2]; Singh, David J. ^[3]

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
Jilin Univ., Changchun (China). Key Lab. of Automobile Materials of MOE, College of Materials Science and Engineering
Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy

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.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

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

Grant/Contract Number:: SC0014607; SC0001299; FG02-09ER46577

OSTI ID:: 1399366

Alternate ID(s):: OSTI ID: 1399629

Journal Information:: Physical Review Materials, Vol. 1, Issue 5; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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Title: New stable ternary alkaline-earth metal Pb(II) oxides: ${Ca / Sr / BaPb}_{2} O_{3}$ and ${BaPbO}_{2}$