Insights on the Synthesis, Crystal and Electronic Structures, and Optical and Thermoelectric Properties of Sr1–xSbxHfSe3 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 P.

doi:10.1021/acs.inorgchem.8b01038

Title: Insights on the Synthesis, Crystal and Electronic Structures, and Optical and Thermoelectric Properties of Sr_1–xSb_xHfSe₃ Orthorhombic Perovskite

Journal Article · Mon Jun 04 00:00:00 EDT 2018 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.8b01038· OSTI ID:1539104

Moroz, Nicholas A. ^[1]; Bauer, Christopher ^[1]; Williams, Logan ^[1]; Olvera, Alan ^[1]; Casamento, Joseph ^[1]; Page, Alexander A. ^[1]; Bailey, Trevor P. ^[1]; Weiland, Ashley ^[2]; Stoyko, Stanislav S. ^[2]; Kioupakis, Emmanouil ^[1]; Uher, Ctirad ^[1]; Aitken, Jennifer A. ^[2];

^[1]

University of Michigan, Ann Arbor, MI (United States)
Duquesne University, Pittsburgh, PA (United States)

We report single-phase polycrystalline powders of Sr_1–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 Sr_1–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.

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Research Organization:: Univ. of Michigan, Ann Arbor, MI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0008574; AC02-05CH11231; DMR-1561008

OSTI ID:: 1539104

Journal Information:: Inorganic Chemistry, Vol. 57, Issue 12; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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Title: Insights on the Synthesis, Crystal and Electronic Structures, and Optical and Thermoelectric Properties of Sr_1–xSb_xHfSe₃ Orthorhombic Perovskite