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  New Monoclinic Phase at the Composition Cu2SnSe3 and Its Thermoelectric Properties

Fan, J., Carrillo-Cabrera, W., Akselrud, L., Antonyshyn, I., Chen, L. D., & Grin, Y. (2013). New Monoclinic Phase at the Composition Cu2SnSe3 and Its Thermoelectric Properties. Inorganic Chemistry, 52(19), 11067-11074. doi:10.1021/ic401317k.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-1E46-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0000-3593-E
Genre: Journal Article

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 Creators:
Fan, J.1, Author
Carrillo-Cabrera, W.2, Author              
Akselrud, L.2, Author              
Antonyshyn, I.3, Author              
Chen, L. D., Author
Grin, Y.4, Author              
Affiliations:
1Max Planck Institute for Chemical Physics of Solids, ou_1863404              
2Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
3Iryna Antonyshyn, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863412              
4Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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 Abstract: A new monoclinic phase (m2) of ternary diamond-like compound Cu2SnSe3 was synthesized by reaction of the elements at 850 K. The crystal structure of m2-Cu2SnSe3 was determined through electron diffraction tomography and refined by full-profile techniques using synchrotron X-ray powder diffraction data (space group Cc, a = 6.9714(2) angstrom, b = 12.0787(5) angstrom, c = 13.3935(5) angstrom, beta = 99.865(5)degrees, Z = 8). Thermal analysis and annealing experiments suggest that m2-Cu2SnSe3 is a low-temperature phase, while the high-temperature phase has a cubic crystal structure. According to quantum chemical calculations, m2-Cu2SnSe3 is a narrow-gap semiconductor. A study of the chemical bonding, applying the electron localizability approach, reveals covalent polar Cu-Se and Sn-Se interactions in the crystal structure. Thermoelectric properties were measured on a specimen consolidated using spark plasma sintering (SPS), confirming the semiconducting character. The thermoelectric figure of merit ZT reaches a maximum value of 0.33 at 650 K.

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Language(s): eng - English
 Dates: 2013-10-07
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Method: -
 Identifiers: eDoc: 671319
ISI: 000326319800049
DOI: 10.1021/ic401317k
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Title: Inorganic Chemistry
Source Genre: Journal
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Pages: - Volume / Issue: 52 (19) Sequence Number: - Start / End Page: 11067 - 11074 Identifier: ISSN: 0020-1669