Improvement of electronic and thermoelectric properties of the metallic LaS by sodium substitution: From first-principles calculations

In this manuscript, the structural, electronic, and thermoelectric properties of Na doped binary LaS have been studied by means of the full-potential augmented plane wave plus local orbital's method. The Wu-Cohen generalized gradient and the Tran-Blaha modified Becke-Johnson (TB-mBJ) approximat...

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Veröffentlicht in:Journal of applied physics 2018-03, Vol.123 (9)
Hauptverfasser: Si Mohammed, D. E., Seddik, T., Batouche, M., Merabiha, O., Zanoun, A.
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Seddik, T.
Batouche, M.
Merabiha, O.
Zanoun, A.
description In this manuscript, the structural, electronic, and thermoelectric properties of Na doped binary LaS have been studied by means of the full-potential augmented plane wave plus local orbital's method. The Wu-Cohen generalized gradient and the Tran-Blaha modified Becke-Johnson (TB-mBJ) approximations have been employed to describe the exchange-correlation potential. Examining the composition effect on the electronic properties, we point out that LaS compound and Na0.25La0.75S alloy have a metallic behavior. On the other hand, both Na0.5La0.5S and Na0.75La0.25S alloys show a semiconductor behavior with direct bandgap equal to 1.26 and 2.8 eV, using the TB-mBJ approximation, respectively. Moreover, the thermoelectric properties of LaS are enhanced, especially for 50% and 75% of Na concentration. Consequently, the estimated ZT value of about 0.75 at room temperature proves that Na doped metal LaS makes it a promising candidate for thermoelectric applications.
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title Improvement of electronic and thermoelectric properties of the metallic LaS by sodium substitution: From first-principles calculations
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