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Title: Ternary chalcogenides C s 2 Z n 3 S e 4 and C s 2 Z n 3 T e 4 : Potential p -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, Cs 2Zn 3Ch 4 (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 Cs 2Zn 3Se 4 and Cs 2Zn 3Te 4 are calculated to assess the viability of these materials as p-type TCMs. Cs 2Zn 3Se 4 and Cs 2Zn 3Te 4, 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 m e) 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:
 [1];  [1];  [1];  [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1185670
Alternate Identifier(s):
OSTI ID: 1181445
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: 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. doi: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. doi: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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Works referenced in this record:

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