New stable ternary alkaline-earth metal Pb(II) oxides: and
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, 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.
- Authors:
-
- 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
- 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:
- 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. https://doi.org/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. https://doi.org/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},
number = 5,
volume = 1,
place = {United States},
year = {Mon Oct 16 00:00:00 EDT 2017},
month = {Mon Oct 16 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 10 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
The First Oxostannate(II): K2Sn2O3
journal, June 1978
- Braun, Rolf Michael; Hoppe, Rudolf
- Angewandte Chemie International Edition in English, Vol. 17, Issue 6
CALYPSO: A method for crystal structure prediction
journal, October 2012
- Wang, Yanchao; Lv, Jian; Zhu, Li
- Computer Physics Communications, Vol. 183, Issue 10
Crystal structure prediction from first principles
journal, December 2008
- Woodley, Scott M.; Catlow, Richard
- Nature Materials, Vol. 7, Issue 12
Über Oxostannate(II), IV [1] Zur Kenntnis von Rb2SnO2 und K2SnO2 [2] / On Oxostannates(II), IV Rb2SnO2 and K2SnO2
journal, June 1982
- Braun, Rolf M.; Hoppe, Rudolf
- Zeitschrift für Naturforschung B, Vol. 37, Issue 6
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Prediction of Electron Energies in Metal Oxides
journal, September 2013
- Walsh, Aron; Butler, Keith T.
- Accounts of Chemical Research, Vol. 47, Issue 2
Structural and electronic properties of lead chalcogenides from first principles
journal, May 2007
- Hummer, Kerstin; Grüneis, Andreas; Kresse, Georg
- Physical Review B, Vol. 75, Issue 19
Merits and limits of the modified Becke-Johnson exchange potential
journal, May 2011
- Koller, David; Tran, Fabien; Blaha, Peter
- Physical Review B, Vol. 83, Issue 19
Relativity and chemical bonding
journal, September 1989
- Balasubramanian, K.
- The Journal of Physical Chemistry, Vol. 93, Issue 18
Practical doping principles
journal, July 2003
- Zunger, Alex
- Applied Physics Letters, Vol. 83, Issue 1
Ab initio calculation of the origin of the distortion of α-PbO
journal, April 1999
- Watson, G. W.; Parker, S. C.; Kresse, G.
- Physical Review B, Vol. 59, Issue 13
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors
journal, November 2010
- Kim, Yoon-Suk; Marsman, Martijn; Kresse, Georg
- Physical Review B, Vol. 82, Issue 20
Perspective: n-type oxide thermoelectrics via visual search strategies
journal, February 2016
- Xing, Guangzong; Sun, Jifeng; Ong, Khuong P.
- APL Materials, Vol. 4, Issue 5
Crystal structure prediction via particle-swarm optimization
journal, September 2010
- Wang, Yanchao; Lv, Jian; Zhu, Li
- Physical Review B, Vol. 82, Issue 9
Novel Superhard Carbon: C-Centered Orthorhombic
journal, November 2011
- Zhao, Zhisheng; Xu, Bo; Zhou, Xiang-Feng
- Physical Review Letters, Vol. 107, Issue 21
Identification and design principles of low hole effective mass p-type transparent conducting oxides
journal, August 2013
- Hautier, Geoffroy; Miglio, Anna; Ceder, Gerbrand
- Nature Communications, Vol. 4, Issue 1
Lead monoxide. Electronic structure and bonding
journal, December 1984
- Trinquier, Georges; Hoffmann, Roald
- The Journal of Physical Chemistry, Vol. 88, Issue 26
Difficulty of carrier generation in orthorhombic PbO
journal, April 2016
- Liao, Min; Takemoto, Seiji; Xiao, Zewen
- Journal of Applied Physics, Vol. 119, Issue 16
Structure and optical properties of high light output halide scintillators
journal, October 2010
- Singh, David J.
- Physical Review B, Vol. 82, Issue 15
Electronic structure of the lead monoxides: Band-structure calculations and photoelectron spectra
journal, October 1995
- Terpstra, H. J.; de Groot, R. A.; Haas, C.
- Physical Review B, Vol. 52, Issue 16
Prediction on the existence and chemical stability of cuprous fluoride
journal, January 2012
- Walsh, Aron; Catlow, C. Richard A.; Galvelis, Raimondas
- Chemical Science, Vol. 3, Issue 8
Direct Band Gap Silicon Allotropes
journal, July 2014
- Wang, Qianqian; Xu, Bo; Sun, Jian
- Journal of the American Chemical Society, Vol. 136, Issue 28
BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006
- Madsen, Georg K. H.; Singh, David J.
- Computer Physics Communications, Vol. 175, Issue 1
First-principles structural design of superhard materials
journal, March 2013
- Zhang, Xinxin; Wang, Yanchao; Lv, Jian
- The Journal of Chemical Physics, Vol. 138, Issue 11
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009
- Tran, Fabien; Blaha, Peter
- Physical Review Letters, Vol. 102, Issue 22
Highly Robust Transparent and Conductive Gas Diffusion Barriers Based on Tin Oxide
journal, August 2015
- Behrendt, Andreas; Friedenberger, Christian; Gahlmann, Tobias
- Advanced Materials, Vol. 27, Issue 39
P-type electrical conduction in transparent thin films of CuAlO2
journal, October 1997
- Kawazoe, Hiroshi; Yasukawa, Masahiro; Hyodo, Hiroyuki
- Nature, Vol. 389, Issue 6654
Electronegativities of carbon, silicon, germanium, tin and lead
journal, January 1958
- Allred, A. L.; Rochow, E. G.
- Journal of Inorganic and Nuclear Chemistry, Vol. 5, Issue 4
On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective
journal, February 2016
- Yang, Jiong; Xi, Lili; Qiu, Wujie
- npj Computational Materials, Vol. 2, Issue 1
Design of ternary alkaline-earth metal Sn( ii ) oxides with potential good p-type conductivity
journal, January 2016
- Li, Yuwei; Singh, David J.; Du, Mao-Hua
- Journal of Materials Chemistry C, Vol. 4, Issue 20
Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional
journal, November 2010
- Singh, David J.
- Physical Review B, Vol. 82, Issue 20
Novel Colloidal MoS2 Quantum Dot Heterojunctions on Silicon Platforms for Multifunctional Optoelectronic Devices
journal, June 2016
- Mukherjee, Subhrajit; Maiti, Rishi; Katiyar, Ajit K.
- Scientific Reports, Vol. 6, Issue 1
Superhard in Cubic Diamond Structure
journal, January 2015
- Zhang, Miao; Liu, Hanyu; Li, Quan
- Physical Review Letters, Vol. 114, Issue 1
Works referencing / citing this record:
Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance
journal, January 2019
- Zhu, Hangtian; Mao, Jun; Li, Yuwei
- Nature Communications, Vol. 10, Issue 1
Transparent conducting materials discovery using high-throughput computing
journal, June 2019
- Brunin, Guillaume; Ricci, Francesco; Ha, Viet-Anh
- npj Computational Materials, Vol. 5, Issue 1
First principles based screen for identification of transparent conductors
journal, January 2019
- Li, Yuwei; Singh, David J.
- Journal of Materials Chemistry C, Vol. 7, Issue 8