Reference : Non-universal Scaling of Thermoelectric Efficiency in 3D and 2D Thermoelectric Semico...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
http://hdl.handle.net/10993/45584
Non-universal Scaling of Thermoelectric Efficiency in 3D and 2D Thermoelectric Semiconductors
English
Octavian, Kevin []
Hasdeo, Eddwi Hesky mailto [University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS) >]
2020
arXiv
2011.06321
No
International
[en] Thermoelectrics
[en] We performed the first-principles calculation on common thermoelectric semiconductors Bi2Te3, Bi2Se3, SiGe, and PbTe in bulk three-dimension (3D) and two-dimension (2D). We found that miniaturization of materials does not generally increase the thermoelectric figure of merit (ZT) according to the Hicks and Dresselhaus (HD) theory. For example, ZT values of 2D PbTe (0.32) and 2D SiGe (0.04) are smaller than their 3D counterparts (0.49 and 0.09, respectively). Meanwhile, the ZT values of 2D Bi2Te3 (0.57) and 2D Bi2Se3 (0.43) are larger than the bulks (0.54 and 0.18, respectively), which agree with HD theory. The HD theory breakdown occurs because the band gap and band flatness of the materials change upon dimensional reduction. We found that flat bands give a larger electrical conductivity (σ) and electronic thermal conductivity (κel) in 3D materials, and smaller values in 2D materials. In all cases, maximum ZT values increase proportionally with the band gap and saturate for the band gap above 10 kBT. The 2D Bi2Te3 and Bi2Se3 obtain a higher ZT due to the flat corrugated bands and narrow peaks in their DOS. Meanwhile, the 2D PbTe violates HD theory due to the flatter bands it exhibits, while 2D SiGe possesses a small gap Dirac-cone band.
http://hdl.handle.net/10993/45584
https://arxiv.org/abs/2011.06321

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