Ternary chalcogenides and : Potential -type transparent conducting materials
Abstract
Here we report prediction of two new ternary chalcogenides that can potentially be used as p-type transparent conductors along with experimental synthesis and initial characterization of these previously unknown compounds, Cs2Zn3Ch4 (Ch = Se, Te). In particular, the structures are predicted based on density functional calculations and confirmed by experiments. Phase diagrams, electronic structure, optical properties, and defect properties of Cs2Zn3Se4 and Cs2Zn3Te4 are calculated to assess the viability of these materials as p-type TCMs. Cs2Zn3Se4 and Cs2Zn3Te4, which are stable under ambient air, display large optical band gaps (calculated to be 3.61 and 2.83 eV, respectively) and have small hole effective masses (0.5-0.77 me) that compare favorably with other proposed p-type TCMs. Defect calculations show that undoped Cs2Zn3Se4 and Cs2Zn3Te4 are p-type materials. However, the free hole concentration may be limited by low-energy native donor defects, e.g., Zn interstitials. Lastly, non-equilibrium growth techniques should be useful for suppressing the formation of native donor defects, thereby increasing the hole concentration.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1185670
- Alternate Identifier(s):
- OSTI ID: 1181445
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 90; Journal Issue: 18; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Shi, Hongliang, Saparov, Bayrammurad, Singh, David J., Sefat, Athena S., and Du, Mao-Hua. Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials. United States: N. p., 2014.
Web. doi:10.1103/PhysRevB.90.184104.
Shi, Hongliang, Saparov, Bayrammurad, Singh, David J., Sefat, Athena S., & Du, Mao-Hua. Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials. United States. https://doi.org/10.1103/PhysRevB.90.184104
Shi, Hongliang, Saparov, Bayrammurad, Singh, David J., Sefat, Athena S., and Du, Mao-Hua. Tue .
"Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials". United States. https://doi.org/10.1103/PhysRevB.90.184104. https://www.osti.gov/servlets/purl/1185670.
@article{osti_1185670,
title = {Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials},
author = {Shi, Hongliang and Saparov, Bayrammurad and Singh, David J. and Sefat, Athena S. and Du, Mao-Hua},
abstractNote = {Here we report prediction of two new ternary chalcogenides that can potentially be used as p-type transparent conductors along with experimental synthesis and initial characterization of these previously unknown compounds, Cs2Zn3Ch4 (Ch = Se, Te). In particular, the structures are predicted based on density functional calculations and confirmed by experiments. Phase diagrams, electronic structure, optical properties, and defect properties of Cs2Zn3Se4 and Cs2Zn3Te4 are calculated to assess the viability of these materials as p-type TCMs. Cs2Zn3Se4 and Cs2Zn3Te4, which are stable under ambient air, display large optical band gaps (calculated to be 3.61 and 2.83 eV, respectively) and have small hole effective masses (0.5-0.77 me) that compare favorably with other proposed p-type TCMs. Defect calculations show that undoped Cs2Zn3Se4 and Cs2Zn3Te4 are p-type materials. However, the free hole concentration may be limited by low-energy native donor defects, e.g., Zn interstitials. Lastly, non-equilibrium growth techniques should be useful for suppressing the formation of native donor defects, thereby increasing the hole concentration.},
doi = {10.1103/PhysRevB.90.184104},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 18,
volume = 90,
place = {United States},
year = {Tue Nov 11 00:00:00 EST 2014},
month = {Tue Nov 11 00:00:00 EST 2014}
}
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