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Title: Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts

Abstract

Dielectric screening plays an important role in reducing the strength of carrier scattering and trapping by point defects for many semiconductors such as the halide perovskite solar materials. However, it was rarely considered as a screen to find new electronic semiconductors. We performed a material search study using the dielectric properties as a screen to identify potential electronic materials in the class of metal-pnictide ternary sulfosalts, containing Bi or Sb. These salts are basically ionic due to the electronegativity difference between the S and both the metal and pnictogen elements. However, we do find significant cross-gap hybridization between the S p-derived valence bands and pnictogen p-derived conduction bands in many of the materials. This leads to enhanced Born effective charges and, in several cases, highly enhanced dielectric constants. We find a chemical rule for high dielectric constants in terms of the bond connectivity of the pnictogen-chalcogen part of the crystal structure. We additionally find a series of compounds with low effective mass, high dielectric constant, and other properties that suggest good performance as electronic materials and also several potential thermoelectric compounds. Experimental optical data and solar conversion efficiency are reported for Sn-Sb-S samples, and results in accord with predicted goodmore » performance are found. The results illustrate the utility of dielectric properties as a screen for identifying complex semiconductors.« less

Authors:
 [1]; ORCiD logo [2];  [3];  [3]; ORCiD logo [1]
  1. Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials, Key Lab. of Automobile Materials of MOE, and School of Materials Science
  2. Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
  3. National Chung Hsing Univ., Taichung (Taiwan). Inst. of Nanoscience and Dept. of Physics
Publication Date:
Research Org.:
Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1497397
Grant/Contract Number:  
SC0019114
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 140; Journal Issue: 51; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; Semiconductor

Citation Formats

He, Xin, Singh, David J., Boon-on, Patsorn, Lee, Ming-Way, and Zhang, Lijun. Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts. United States: N. p., 2018. Web. doi:10.1021/jacs.8b10685.
He, Xin, Singh, David J., Boon-on, Patsorn, Lee, Ming-Way, & Zhang, Lijun. Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts. United States. doi:10.1021/jacs.8b10685.
He, Xin, Singh, David J., Boon-on, Patsorn, Lee, Ming-Way, and Zhang, Lijun. Wed . "Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts". United States. doi:10.1021/jacs.8b10685. https://www.osti.gov/servlets/purl/1497397.
@article{osti_1497397,
title = {Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts},
author = {He, Xin and Singh, David J. and Boon-on, Patsorn and Lee, Ming-Way and Zhang, Lijun},
abstractNote = {Dielectric screening plays an important role in reducing the strength of carrier scattering and trapping by point defects for many semiconductors such as the halide perovskite solar materials. However, it was rarely considered as a screen to find new electronic semiconductors. We performed a material search study using the dielectric properties as a screen to identify potential electronic materials in the class of metal-pnictide ternary sulfosalts, containing Bi or Sb. These salts are basically ionic due to the electronegativity difference between the S and both the metal and pnictogen elements. However, we do find significant cross-gap hybridization between the S p-derived valence bands and pnictogen p-derived conduction bands in many of the materials. This leads to enhanced Born effective charges and, in several cases, highly enhanced dielectric constants. We find a chemical rule for high dielectric constants in terms of the bond connectivity of the pnictogen-chalcogen part of the crystal structure. We additionally find a series of compounds with low effective mass, high dielectric constant, and other properties that suggest good performance as electronic materials and also several potential thermoelectric compounds. Experimental optical data and solar conversion efficiency are reported for Sn-Sb-S samples, and results in accord with predicted good performance are found. The results illustrate the utility of dielectric properties as a screen for identifying complex semiconductors.},
doi = {10.1021/jacs.8b10685},
journal = {Journal of the American Chemical Society},
number = 51,
volume = 140,
place = {United States},
year = {2018},
month = {12}
}

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