Microscopic origin of the high thermoelectric figure of merit ofn-doped SnSe,Physical Review B

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Microscopic origin of the high thermoelectric figure of merit ofn-doped SnSe
Physical Review B ( IF 3.2 ) Pub Date : 2021-09-24 , DOI: 10.1103/physrevb.104.115204
Anderson S. Chaves ₁ , Daniel T. Larson ₂ , Efthimios Kaxiras _{2,

3} , Alex Antonelli ₄

Affiliation

Excellent thermoelectric performance in the out-of-layer

n

-doped SnSe has been observed experimentally [Chang et al., Science 360, 778 (2018)]. However, a first-principles investigation of the dominant scattering mechanisms governing all thermoelectric transport properties is lacking. In the present paper, by applying extensive first-principles calculations of electron-phonon coupling associated with parameterized calculation of the scattering by ionized impurities, we investigate the reasons behind the superior figure of merit as well as the enhancement of

z T

above 600 K in

n

-doped out-of-layer SnSe, as compared to

p

-doped SnSe with similar carrier densities. For the

n

-doped case, the relaxation time is dominated by ionized impurity scattering and increases with temperature, a feature that maintains the power factor at high values at higher temperatures and simultaneously causes the carrier thermal conductivity at zero electric current