Correlation between the electronic structure, effective mass and thermoelectric properties of rare earth tellurides Ba2MYTe5 (M = Ga, In)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43926158" target="_blank" >RIV/49777513:23640/15:43926158 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c5ra07678a" target="_blank" >http://dx.doi.org/10.1039/c5ra07678a</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c5ra07678a" target="_blank" >10.1039/c5ra07678a</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Correlation between the electronic structure, effective mass and thermoelectric properties of rare earth tellurides Ba2MYTe5 (M = Ga, In)

Popis výsledku v původním jazyce

Rare earth telluride compounds, namely Ba2MYTe5 (M= Ga, In), are the focus of this work due to their semiconducting nature, optoelectronic and thermoelectric properties. Their band gaps lie in the range of 1.08 to 1.36 eV, providing these compounds withopto- and thermo-electric properties. Here, we have studied the rare earth telluride single crystals of Ba2MYTe5 (M=Ga, In) using the full potential linearized augmented plane wave package WIEN2k. The direct band gaps were calculated using the modified Becke-Johnson approach which is in good agreement with the band gaps obtained from diffuse reflectance spectra. The density of states reveals a strong hybridization between Y 5s/4p, Ga 3d, Te 5p and Y 4d orbitals, indicative of covalent bonding. Besides,the electronic charge density contour discloses a mix of ionic and covalent bonding between the elements. We also report the thermoelectric properties studied through the temperature dependent electronic and thermal conductivities, as wel

Název v anglickém jazyce

Correlation between the electronic structure, effective mass and thermoelectric properties of rare earth tellurides Ba2MYTe5 (M = Ga, In)

Popis výsledku anglicky

Rare earth telluride compounds, namely Ba2MYTe5 (M= Ga, In), are the focus of this work due to their semiconducting nature, optoelectronic and thermoelectric properties. Their band gaps lie in the range of 1.08 to 1.36 eV, providing these compounds withopto- and thermo-electric properties. Here, we have studied the rare earth telluride single crystals of Ba2MYTe5 (M=Ga, In) using the full potential linearized augmented plane wave package WIEN2k. The direct band gaps were calculated using the modified Becke-Johnson approach which is in good agreement with the band gaps obtained from diffuse reflectance spectra. The density of states reveals a strong hybridization between Y 5s/4p, Ga 3d, Te 5p and Y 4d orbitals, indicative of covalent bonding. Besides,the electronic charge density contour discloses a mix of ionic and covalent bonding between the elements. We also report the thermoelectric properties studied through the temperature dependent electronic and thermal conductivities, as wel

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

RSC Advances

ISSN

2046-2069

e-ISSN

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Svazek periodika

5

Číslo periodika v rámci svazku

64

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

51461-51469

Kód UT WoS článku

000356305300001

EID výsledku v databázi Scopus

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