Electronic structure and thermoelectric properties of PbS1- xTex (x=0, 0.25, 0.50, 0.75, 1.0) alloys: Ab initio study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43953156" target="_blank" >RIV/49777513:23640/18:43953156 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.spmi.2018.04.031" target="_blank" >http://dx.doi.org/10.1016/j.spmi.2018.04.031</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.spmi.2018.04.031" target="_blank" >10.1016/j.spmi.2018.04.031</a>

Result language
angličtina
Original language name
Electronic structure and thermoelectric properties of PbS1- xTex (x=0, 0.25, 0.50, 0.75, 1.0) alloys: Ab initio study
Original language description
We present electronic structure and thermoelectric behavior for the PbS1-xTex (x= 0, 0.25, 0.50, 0.75, 1.0) using all electron full potential linearized augmented plane wave (FPLAPW) method. The correct value of the band gap is achieved with fully relativistic calculation by employing spin orbit coupling to the Hamiltonian implicitly. Our study shows the interactions between Pb-s, Te-p and S-p states that play a leading role in the valance band while the Pb-p and S-p and Te-p states play a dominant role in conduction band. The thermoelectric properties discuss the variation of the electrical and thermal conductivity, Seebeck coeﬃcient, power factor and ﬁgure of merit with temperature variation using the Boltzmann transport theory. The high-temperature ﬁgure of merit of Te doped PbS alloy have been found to be signiﬁcantly greater than PbS. This improvement is associated to the ability to attain higher doping and, hence, larger electrical properties at high temperatures. Hence, it reveals that both PbS0.25Te0.75 and PbTe can be used as promising materials for high potential thermoelectric device applications.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
<a href="/en/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Computational and Experimental Design of Advanced Materials with New Functionalities</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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