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Investigation of thermoelectric properties of chalcogenide semiconductors from first principles
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10.1063/1.3597823
/content/aip/journal/jap/109/12/10.1063/1.3597823
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/12/10.1063/1.3597823

Figures

Image of FIG. 1.
FIG. 1.

(Color online) and unit cell from different perspectives. Here, red, green and yellow colors represent Cu, Sb and Se/S atoms, respectively.

Image of FIG. 2.
FIG. 2.

(Color online) Partial density of states (a) and (b) .

Image of FIG. 3.
FIG. 3.

(Color online)Variation of maximum thermoelectric figure of merit ( = ) of five different materials, as a function of temperature. The black solid, red dashed, green dot-dashed, magenta doted and blue dot-dot-dashed lines show data for , , , , and , respectively.

Image of FIG. 4.
FIG. 4.

(Color online) For , variation of Seebeck coefficient ( ) and maximum thermoelectric figure of merit ( = ), as a function of temperature. The (black) circle, (red) square, (green) diamond, and (magenta) triangle symbols show data for , , , and carrier concentrations, respectively.

Image of FIG. 5.
FIG. 5.

(Color online) For , variation of Seebeck coefficient ( ) and maximum thermoelectric figure of merit ( = ), as a function of temperature. The (black) circle, (red) square, (green) diamond, and (magenta) triangle symbols show data for , , , and carrier concentrations respectively.

Image of FIG. 6.
FIG. 6.

Vibrational frequencies of (a) at high symmetry q-points and (b) at -point.

Tables

Generic image for table
Table I.

Crystal lattice constants.

Generic image for table
Table II.

Calculated and experimental unique atom positions reported in crystallographic fractional coordinates for and structures with space group, Pnma (62).

Generic image for table
Table III.

Vibrational frequencies of (a) , and (b) at -point. In table, PG represents point group symmetry of the listed modes.

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/content/aip/journal/jap/109/12/10.1063/1.3597823
2011-06-22
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Investigation of thermoelectric properties of chalcogenide semiconductors from first principles
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/12/10.1063/1.3597823
10.1063/1.3597823
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