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Tuning Crystal Structures and Thermoelectric Properties through Al Doping in ReSi1.75

Wang, Fei LU ; Veremchuk, Igor and Lidin, Sven LU (2017) In European Journal of Inorganic Chemistry 2017(1). p.47-55
Abstract

Binary rhenium silicide, ReSi1.75, and its aluminium-doped variants have been synthesized. Their crystal structures were characterized by X-ray diffraction, solved and refined through the use of superspace group models. The binary undoped ReSi1.75 is a commensurate (supercell) structure of the previously well-known MoSi2-type structure. Al doping renders an incommensurate structure that was solved and refined, and reported for the first time. The thermoelectric properties of these compounds were also measured, including their electrical resistivities, thermal conductivities, and Seebeck coefficients. Compared with the commensurate structure of binary ReSi1.75, the Al-doped incommensurate phase... (More)

Binary rhenium silicide, ReSi1.75, and its aluminium-doped variants have been synthesized. Their crystal structures were characterized by X-ray diffraction, solved and refined through the use of superspace group models. The binary undoped ReSi1.75 is a commensurate (supercell) structure of the previously well-known MoSi2-type structure. Al doping renders an incommensurate structure that was solved and refined, and reported for the first time. The thermoelectric properties of these compounds were also measured, including their electrical resistivities, thermal conductivities, and Seebeck coefficients. Compared with the commensurate structure of binary ReSi1.75, the Al-doped incommensurate phase exhibits lower lattice thermal conductivity, lower electrical resistivity, a higher Seebeck coefficient, and ultimately a much higher figure of merit (ZT). The cause of the structural incommensuration by Al doping was studied through the use of first-principle calculations. The relationship between the incommensurability and the improved thermoelectric properties is also discussed.

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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Ab initio calculations, Aluminium, Rhenium, Thermoelectric materials, X-ray diffraction
in
European Journal of Inorganic Chemistry
volume
2017
issue
1
pages
9 pages
publisher
John Wiley & Sons
external identifiers
  • scopus:85007454010
  • wos:000393404800006
ISSN
1434-1948
DOI
10.1002/ejic.201600792
language
English
LU publication?
yes
id
cd296838-0df0-4833-86af-ba6ea0b29b5f
date added to LUP
2017-03-03 08:14:51
date last changed
2018-03-04 04:59:42
@article{cd296838-0df0-4833-86af-ba6ea0b29b5f,
  abstract     = {<p>Binary rhenium silicide, ReSi<sub>1.75</sub>, and its aluminium-doped variants have been synthesized. Their crystal structures were characterized by X-ray diffraction, solved and refined through the use of superspace group models. The binary undoped ReSi<sub>1.75</sub> is a commensurate (supercell) structure of the previously well-known MoSi<sub>2</sub>-type structure. Al doping renders an incommensurate structure that was solved and refined, and reported for the first time. The thermoelectric properties of these compounds were also measured, including their electrical resistivities, thermal conductivities, and Seebeck coefficients. Compared with the commensurate structure of binary ReSi<sub>1.75</sub>, the Al-doped incommensurate phase exhibits lower lattice thermal conductivity, lower electrical resistivity, a higher Seebeck coefficient, and ultimately a much higher figure of merit (ZT). The cause of the structural incommensuration by Al doping was studied through the use of first-principle calculations. The relationship between the incommensurability and the improved thermoelectric properties is also discussed.</p>},
  author       = {Wang, Fei and Veremchuk, Igor and Lidin, Sven},
  issn         = {1434-1948},
  keyword      = {Ab initio calculations,Aluminium,Rhenium,Thermoelectric materials,X-ray diffraction},
  language     = {eng},
  month        = {01},
  number       = {1},
  pages        = {47--55},
  publisher    = {John Wiley & Sons},
  series       = {European Journal of Inorganic Chemistry},
  title        = {Tuning Crystal Structures and Thermoelectric Properties through Al Doping in ReSi<sub>1.75</sub>},
  url          = {http://dx.doi.org/10.1002/ejic.201600792},
  volume       = {2017},
  year         = {2017},
}