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Title: Elastic properties of sulphur and selenium doped ternary PbTe alloys by first principles

Lead telluride (PbTe) is an established thermoelectric material which can be alloyed with sulphur and selenium to further enhance the thermoelectric properties. Here, a first principles study of ternary alloys PbS{sub x}Te{sub (1−x)} and PbSe{sub x}Te{sub (1−x)} (0≤x≤1) based on the Virtual Crystal Approximation (VCA) is presented for different ratios of the isoelectronic atoms in each series. Equilibrium lattice parameters and elastic constants have been calculated and compared with the reported data. Anisotropy parameter calculated from the stiffness constants showed a slight improvement in anisotropy of elastic properties of the alloys over undoped PbTe. Furthermore, the alloys satisfied the predicted stability criteria from the elastic constants, showing stable structures, which agreed with the previously reported experimental results.
Authors:
; ;  [1]
  1. Thermoelectric Materials and Devices Laboratory, Department of Physics, Indian Institute of Science, Bangalore-560012 (India)
Publication Date:
OSTI Identifier:
22269246
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALLOYS; ANISOTROPY; CRYSTALS; DOPED MATERIALS; ELASTICITY; FLEXIBILITY; ISOELECTRONIC ATOMS; LATTICE PARAMETERS; LEAD SELENIDES; LEAD SULFIDES; LEAD TELLURIDES; SELENIUM; STABILITY; SULFUR; TERNARY ALLOY SYSTEMS; THERMOELECTRIC MATERIALS; THERMOELECTRIC PROPERTIES