Bournonite PbCuSbS3 : Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Yongkwan DongLilia M Woods

Abstract

An understanding of the structural features and bonding of a particular material, and the properties these features impart on its physical characteristics, is essential in the search for new systems that are of technological interest. For several relevant applications, the design or discovery of low thermal conductivity materials is of great importance. We report on the synthesis, crystal structure, thermal conductivity, and electronic-structure calculations of one such material, PbCuSbS3 . Our analysis is presented in terms of a comparative study with Sb2 S3 , from which PbCuSbS3 can be derived through cation substitution. The measured low thermal conductivity of PbCuSbS3 is explained by the distortive environment of the Pb and Sb atoms from the stereochemically active lone-pair s(2) electrons and their pronounced repulsive interaction. Our investigation suggests a general approach for the design of materials for phase-change-memory, thermal-barrier, thermal-rectification and thermoelectric applications, as well as other functions for which low thermal conductivity is purposefully sought.

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Citations

Feb 27, 2016·Angewandte Chemie·Manoj K JanaKanishka Biswas
Mar 7, 2017·Journal of the American Chemical Society·Manoj K JanaKanishka Biswas
Jul 31, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Artem R KhabibullinLilia M Woods
Aug 13, 2021·Inorganic Chemistry·Yasser T AlharbiDavid J Lewis
Oct 31, 2017·Inorganic Chemistry·Dean HobbisGeorge S Nolas
Nov 2, 2021·Physical Chemistry Chemical Physics : PCCP·Xin LiuYuxiang Ni

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