Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn1–xCaxSe

Matthews, Bethany E.; Holder, Aaron M.; Schelhas, Laura T.; Siol, Sebastian; May, James W.; Forkner, Michael R.; Vigil-Fowler, Derek; Toney, Michael F.; Perkins, John D.; Gorman, Brian P.; Zakutayev, Andriy; Lany, Stephan; Tate, Janet

doi:10.1039/c7ta03694a

Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn_1–xCa_xSe

Journal Article · Fri Jul 21 00:00:00 EDT 2017 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c7ta03694a· OSTI ID:1379467

^[1]; ^[2]; ^[3]; ^[4]; May, James W. ^[1]; Forkner, Michael R. ^[1]; Vigil-Fowler, Derek ^[4]; ^[3]; Perkins, John D. ^[4]; Gorman, Brian P. ^[5]; ^[4]; Lany, Stephan ^[4]; ^[1]

Oregon State Univ., Corvallis, OR (United States)
Univ. of Colorado, Boulder, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Colorado School of Mines, Golden, CO (United States)

We grow and kinetically stabilize the isotropic rocksalt phase of SnSe thin films by alloying SnSe with CaSe. Thin polycrystalline films of the metastable heterostructural alloy Sn_1–xCa_xSe are synthesized by pulsed laser deposition on amorphous SiO₂ over the entire composition range 0 < x < 1. We observe the theoretically-predicted, composition-driven change from a layered, orthorhombic structure to an isotropic, cubic structure near x = 0.18, in reasonable agreement with the theoretical value of x = 0.13 calculated from first principles. The optical band gap is highly non-linear in x and the trend agrees with theory predictions. Compared to the layered end-member SnSe, the isotropic alloy near the orthorhombic-to-rocksalt transition has a p-type electrical resistivity three orders of magnitude lower, and a thermoelectric power factor at least ten times larger. Furthermore manipulation of the structure of a functional material like SnSe via alloying may provide a new path to enhanced functionality, in this case, improved thermoelectric performance.

View Accepted Manuscript (DOE)

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1379467

Alternate ID(s):: OSTI ID: 1390296

Report Number(s):: NREL/JA--5K00-70057

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 32 Vol. 5; ISSN JMCAET; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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