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- W2890031041 abstract "Magnesium silicides are favorable thermoelectric materials considering resource abundance and cost. Chromium (Cr) doping in magnesium silicides has not yet been explored. Using first-principles calculations, we have studied the stability of ${mathrm{Mg}}_{2}mathrm{Si}$ with chromium (1.85, 3.7, 5.55, and 6.25% Cr) and tin (12.5 and 50% Sn). Three ${mathrm{Mg}}_{2}mathrm{Si}$ compounds doped with Sn, (Sn + Bi), and (Sn + Bi + Cr) are used to explain doping effects on thermoelectric performance. Notably, Cr behaves nonmagnetically for $ensuremath{le}2%phantom{rule{0.28em}{0ex}}mathrm{Cr}$, after which ferromagnetic ordering is favored ($ensuremath{le}12.96%$ Cr), despite its elemental antiferromagnetic state. With alloying of Sn (70.4%), ${mathrm{Mg}}_{2}mathrm{Si}$ remains an indirect-band-gap semiconductor, but adding small amounts of Bi (3.7%) increases the carrier concentration such that electrons occupy conduction bands, making it a degenerate semiconductor. ${mathrm{Mg}}_{2}{mathrm{Si}}_{0.296}{mathrm{Sn}}_{0.666}{mathrm{Bi}}_{0.037}$ is found to give the highest thermoelectric figure of merit (ZT) and power factor (PF) at 700 K, i.e., 1.75 and 7.04 $text{mW}phantom{rule{4.pt}{0ex}}{text{m}}^{ensuremath{-}1}phantom{rule{0.16em}{0ex}}{text{K}}^{ensuremath{-}2}$, respectively. Adding small %Cr decreases ZT and PF to 0.78 and 4.33 $text{mW}phantom{rule{4.pt}{0ex}}{text{m}}^{ensuremath{-}1}phantom{rule{0.16em}{0ex}}{text{K}}^{ensuremath{-}2}$, respectively. Such a degradation in thermoelectric (TE) performance is attributed to two factors: (i) uniform doping acting as an electron acceptor, decreasing conduction, and (ii) the loss of low-lying conduction band degeneracy with doping, decreasing the Seebeck coefficients. A study of configurations of Cr doping suggests that Cr has a tendency to form clusters inside the lattice, which play a crucial role in tuning the magnetic and TE performance of doped ${mathrm{Mg}}_{2}mathrm{Si}$ compounds." @default.
- W2890031041 created "2018-09-27" @default.
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- W2890031041 date "2018-09-21" @default.
- W2890031041 modified "2023-10-06" @default.
- W2890031041 title "Enhanced thermoelectric performance of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:msub><mml:mi>Mg</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>Si</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>Sn</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math> codoped with Bi and Cr" @default.
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- W2890031041 doi "https://doi.org/10.1103/physrevb.98.115204" @default.
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