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Insights on the Synthesis, Crystal and Electronic Structures, and Optical and Thermoelectric Properties of Sr1- xSb xHfSe3 Orthorhombic Perovskite.
Moroz, Nicholas A; Bauer, Christopher; Williams, Logan; Olvera, Alan; Casamento, Joseph; Page, Alexander A; Bailey, Trevor P; Weiland, Ashley; Stoyko, Stanislav S; Kioupakis, Emmanouil; Uher, Ctirad; Aitken, Jennifer A; Poudeu, Pierre F P.
Afiliação
  • Moroz NA; Department of Materials Science and Engineering , University of Michigan , Ann Arbor , Michigan 48109 , United States.
  • Bauer C; Department of Materials Science and Engineering , University of Michigan , Ann Arbor , Michigan 48109 , United States.
  • Williams L; Department of Materials Science and Engineering , University of Michigan , Ann Arbor , Michigan 48109 , United States.
  • Olvera A; Department of Materials Science and Engineering , University of Michigan , Ann Arbor , Michigan 48109 , United States.
  • Casamento J; Department of Materials Science and Engineering , University of Michigan , Ann Arbor , Michigan 48109 , United States.
  • Page AA; Department of Physics , University of Michigan , Ann Arbor , Michigan 48109 , United States.
  • Bailey TP; Department of Physics , University of Michigan , Ann Arbor , Michigan 48109 , United States.
  • Weiland A; Department of Chemistry and Biochemistry , Duquesne University , Pittsburgh , Pennsylvania 15282 , United States.
  • Stoyko SS; Department of Chemistry and Biochemistry , Duquesne University , Pittsburgh , Pennsylvania 15282 , United States.
  • Kioupakis E; Department of Materials Science and Engineering , University of Michigan , Ann Arbor , Michigan 48109 , United States.
  • Uher C; Department of Physics , University of Michigan , Ann Arbor , Michigan 48109 , United States.
  • Aitken JA; Department of Chemistry and Biochemistry , Duquesne University , Pittsburgh , Pennsylvania 15282 , United States.
  • Poudeu PFP; Department of Materials Science and Engineering , University of Michigan , Ann Arbor , Michigan 48109 , United States.
Inorg Chem ; 57(12): 7402-7411, 2018 Jun 18.
Article em En | MEDLINE | ID: mdl-29863367
Single-phase polycrystalline powders of Sr1- xSb xHfSe3 ( x = 0, 0.005, 0.01), a new member of the chalcogenide perovskites, were synthesized using a combination of high temperature solid-state reaction and mechanical alloying approaches. Structural analysis using single-crystal as well as powder X-ray diffraction revealed that the synthesized materials are isostructural with SrZrSe3, crystallizing in the orthorhombic space group Pnma (#62) with lattice parameters a = 8.901(2) Å; b = 3.943(1) Å; c = 14.480(3) Å; and Z = 4 for the x = 0 composition. Thermal conductivity data of SrHfSe3 revealed low values ranging from 0.9 to 1.3 W m-1 K-1 from 300 to 700 K, which is further lowered to 0.77 W m-1 K-1 by doping with 1 mol % Sb for Sr. Electronic property measurements indicate that the compound is quite insulating with an electrical conductivity of 2.9 S/cm at 873 K, which was improved to 6.7 S/cm by 0.5 mol % Sb doping. Thermopower data revealed that SrHfSe3 is a p-type semiconductor with thermopower values reaching a maximum of 287 µV/K at 873 K for the 1.0 mol % Sb sample. The optical band gap of Sr1- xSb xHfSe3 samples, as determined by density functional theory calculations and the diffuse reflectance method, is ∼1.00 eV and increases with Sb concentration to 1.15 eV. Careful analysis of the partial densities of states (PDOS) indicates that the band gap in SrHfSe3 is essentially determined by the Se-4p and Hf-5d orbitals with little to no contribution from Sr atoms. Typically, band edges of p- and d-character are a good indication of potentially strong absorption coefficient due to the high density of states of the localized p and d orbitals. This points to potential application of SrHfSe3 as absorbing layer in photovoltaic devices.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2018 Tipo de documento: Article