Coulomb interaction and spin-orbit coupling calculations of thermoelectric properties of the quaternary chalcogenides Tl2PbXY4 (X = Zr, Hf and Y = S, Se)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43928069" target="_blank" >RIV/49777513:23640/15:43928069 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1088/0268-1242/30/10/105018" target="_blank" >http://dx.doi.org/10.1088/0268-1242/30/10/105018</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/0268-1242/30/10/105018" target="_blank" >10.1088/0268-1242/30/10/105018</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Coulomb interaction and spin-orbit coupling calculations of thermoelectric properties of the quaternary chalcogenides Tl2PbXY4 (X = Zr, Hf and Y = S, Se)

Popis výsledku v původním jazyce

The increase in energy demands is leading to growing interest in new thermoelectric inorganic materials, such as the chalcogenides. The recently synthesized quaternary chalcogenide, Tl2PbXY4 (X=Zr, Hf and Y=S, Se), compounds were investigated using the full potential linear augmented plane wave method based on density functional theory. We used the generalized gradient approximation plus the optimized effective Hubbard parameter U to treat the exchange correlation. The existence of heavy metals (Tl, Pband Hf) required the application of relativistic spin-orbit coupling via a second variational procedure. Tl2PbHfS4, Tl2PbHfSe4, Tl2PbZrS4 and Tl2PbZrSe4 compounds were found to be semiconductors with indirect band gaps of 0.911, 0.659, 0.983 and 0.529 eV, respectively. The types of carriers and electrical transport properties of Tl2PbXY4 (X=Zr, Hf and Y=S, Se) are attributed to the Tl-d and S/Se-s electronic states near the Fermi level. Optical properties were investigated via the calcul

Název v anglickém jazyce

Coulomb interaction and spin-orbit coupling calculations of thermoelectric properties of the quaternary chalcogenides Tl2PbXY4 (X = Zr, Hf and Y = S, Se)

Popis výsledku anglicky

The increase in energy demands is leading to growing interest in new thermoelectric inorganic materials, such as the chalcogenides. The recently synthesized quaternary chalcogenide, Tl2PbXY4 (X=Zr, Hf and Y=S, Se), compounds were investigated using the full potential linear augmented plane wave method based on density functional theory. We used the generalized gradient approximation plus the optimized effective Hubbard parameter U to treat the exchange correlation. The existence of heavy metals (Tl, Pband Hf) required the application of relativistic spin-orbit coupling via a second variational procedure. Tl2PbHfS4, Tl2PbHfSe4, Tl2PbZrS4 and Tl2PbZrSe4 compounds were found to be semiconductors with indirect band gaps of 0.911, 0.659, 0.983 and 0.529 eV, respectively. The types of carriers and electrical transport properties of Tl2PbXY4 (X=Zr, Hf and Y=S, Se) are attributed to the Tl-d and S/Se-s electronic states near the Fermi level. Optical properties were investigated via the calcul

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

SEMICONDUCTOR SCIENCE AND TECHNOLOGY

ISSN

0268-1242

e-ISSN

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Svazek periodika

30

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

"105018-1"-"105018-9"

Kód UT WoS článku

000362602300026

EID výsledku v databázi Scopus

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