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Electronic Band Structure Engineering and Enhanced Thermoelectric Transport Properties in Pb-Doped BiCuOS Oxysulfide

In this paper, Bi1–xPbxCuOS samples (0 ≤ x ≤ 0.05) have been synthesized with a simple and scalable ball-milling process, followed by a reactive Spark Plasma Sintering. Our results highlight that, Pb for Bi substitution increases the charge carriers concentration by more than 2 orders of magnitude from 1.4 × 1017 cm–3 to 2.6 × 1019 cm–3 for x = 0 and x = 0.05, respectively. As a result, the electrical resistivity is divided by more than 50 at room temperature and the Seebeck coefficient drops from 707 μV K–1 to 265 μV K–1 where our experimental results are supported with density functional theory (DFT) calculations. Electronic structure calculations show that, just below the top of the valence band, several other bands are present and may contribute to the transport properties with appropriate tuning of the heavy-light valence band and the position of the Fermi level. Pb doping increases the number of holes pockets and several band degeneracies appear around the Fermi level, leading to a drastic enhanceme...

Authors:   Jean-Baptiste Labégorre; Rabih Al Rahal Al Orabi; Agathe Virfeu; Jacinthe Gamon; Philippe Barboux; Lauriane Pautrot-d’Alençon; Thierry Le Mercier; David Berthebaud; Antoine Maignan; Emmanuel Guilmeau
Journal:   Chemistry of Materials
Year:   2018
DOI:   10.1021/acs.chemmater.7b04989
Publication date:   19-Jan-2018
Facts, background information, dossiers
  • spark plasma sintering
  • samples
  • paper
  • density functional theory
  • concentration
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