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

He, Xin; Singh, David J.; Boon-on, Patsorn; Lee, Ming-Way; Zhang, Lijun

doi:10.1021/jacs.8b10685

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

Journal Article · 05 December 2018 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.8b10685 · OSTI ID:1497397

He, Xin ^[1];

^[2]; Boon-on, Patsorn ^[3]; Lee, Ming-Way ^[3];

^[1]

Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials, Key Lab. of Automobile Materials of MOE, and School of Materials Science
Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
National Chung Hsing Univ., Taichung (Taiwan). Inst. of Nanoscience and Dept. of Physics

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.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0019114

OSTI ID:: 1497397

Journal Information:: Journal of the American Chemical Society, Vol. 140, Issue 51; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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