Theoretical investigation of structural, electronic and thermoelectric properties of p-n type Mg2Si1-xSnx system

Based on the density functional theory and the Boltzmann transport theory, the thermoelectric properties of Mg 2 Si 1 - x Sn x solid solution with x = 0.25 , 0.5 and 075 were investigated. The calculated structural parameters were in good agreement with the previous work and the mechanical and dynam...

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Bibliographic Details
Published in:Pramāṇa 2020, Vol.94 (1)
Main Authors: Marfoua, Brahim, Lagoun, Brahim, Lidjici, Hamza, Benghia, Ali, Gueddouh, Ahmed
Format: Article
Language:English
Subjects:
Alloy systems
Astronomy
Astrophysics and Astroparticles
Carrier density
Current carriers
Density functional theory
Doping
Electrical resistivity
Electron transport
Figure of merit
First principles
Intermetallic compounds
Magnesium compounds
Mathematical analysis
Metal silicides
Observations and Techniques
Physics
Physics and Astronomy
Properties (attributes)
Seebeck effect
Solid solutions
Stannides
Theory
Thermoelectricity
Transport theory
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Summary:Based on the density functional theory and the Boltzmann transport theory, the thermoelectric properties of Mg 2 Si 1 - x Sn x solid solution with x = 0.25 , 0.5 and 075 were investigated. The calculated structural parameters were in good agreement with the previous work and the mechanical and dynamical stabilities were confirmed. The electronic band structure computed using the Tran-Blaha-modified Becke and Johnson (TB-mBJ) exchange potential indicated that the band gap can be tuned by the alloy effect. We combined first-principles calculations and the semiclassical Boltzmann transport theory by considering the electronic transport in the Mg 2 Si 1 - x Sn x solid solution to determine the effect of varying the Sn composition on the thermoelectric performance. Our results have shown exceptionally high electrical conductivity for Mg 2 Sn and higher Seebeck coefficient for Mg 2 Si . The highest figure of merit (ZT) was predicted for Mg 2 Si 1 - x Sn x solid solution with x = 0.5 where ZT has reached 0.55 with carrier concentration charge n = 10 20 cm - 3 (p-type doping) at intermediate temperatures. Consequently, the alloying system with p-type doping may improve the thermoelectric properties compared to the Mg 2 Si and Mg 2 Sn pristine compounds.
ISSN:0304-4289
0973-7111
DOI:10.1007/s12043-019-1862-8