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

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          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 good performance are found. The results illustrate the utility of dielectric properties as a screen for identifying complex semiconductors.

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          Semiconducting Cu3BiS3thin films formed by the solid-state reaction of CuS and bismuth thin films

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            Ultrathin Semiconducting Bi2Te2S and Bi2Te2Se with High Electron Mobilities

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              Electronic and thermoelectric properties of CoSbS and FeSbS

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                Author and article information

                Journal
                28 April 2019
                Article
                10.1021/jacs.8b10685
                1904.12431
                17695d31-07a6-41cc-be9b-59d9487b8c86

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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                Custom metadata
                J. Am. Chem. Soc. 2018, 140 (51),18058
                cond-mat.mtrl-sci cond-mat.mes-hall

                Condensed matter,Nanophysics
                Condensed matter, Nanophysics

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