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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitami</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

SUPERLATTICES AND MICROSTRUCTURES

ISSN

0749-6036

e-ISSN

—

Svazek periodika

124

Číslo periodika v rámci svazku

DEC 2018

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

248-256

Kód UT WoS článku

000449903200027

EID výsledku v databázi Scopus

2-s2.0-85055969343