Optoelectronic structure and related transport properties of BiCuSeObased oxychalcogenides: First principle calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F16%3A43929403" target="_blank" >RIV/49777513:23640/16:43929403 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2016.05.012" target="_blank" >http://dx.doi.org/10.1016/j.solidstatesciences.2016.05.012</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2016.05.012" target="_blank" >10.1016/j.solidstatesciences.2016.05.012</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Optoelectronic structure and related transport properties of BiCuSeObased oxychalcogenides: First principle calculations

Popis výsledku v původním jazyce

Recent experiments have revealed that the p-type BiCuSeO-based oxychalcogenides compounds exhibit a high thermoelectric figures of merit due to their very low lattice thermal conductivities and moderate Seebeck coefficient in the medium temperature range. In the present work, we reported on the optoelectronic and thermoelectric properties using the full potential linear augmented plane wave method and modified Becke-Johnson potential with spin-orbit coupling. The properties show that the BiCuSeObased oxychalcogenides exhibit a semiconductor behavior with band gap values of 0.51, 0.45 and 0.41 eV for BiCuSO, BiCuSeO, and BiCuTeO, respectively. Due to their prominent role for thermoelectric applications, we combined Boltzmann transport theory to DFT results to compute the transport properties, mainly electronic conductivity, thermal conductivity, Seebeck coefficient and power factor. The present results show the dominance of BiCuTeO for thermoelectric application compared to the BiCuSO and BiCuSeO.

Název v anglickém jazyce

Optoelectronic structure and related transport properties of BiCuSeObased oxychalcogenides: First principle calculations

Popis výsledku anglicky

Recent experiments have revealed that the p-type BiCuSeO-based oxychalcogenides compounds exhibit a high thermoelectric figures of merit due to their very low lattice thermal conductivities and moderate Seebeck coefficient in the medium temperature range. In the present work, we reported on the optoelectronic and thermoelectric properties using the full potential linear augmented plane wave method and modified Becke-Johnson potential with spin-orbit coupling. The properties show that the BiCuSeObased oxychalcogenides exhibit a semiconductor behavior with band gap values of 0.51, 0.45 and 0.41 eV for BiCuSO, BiCuSeO, and BiCuTeO, respectively. Due to their prominent role for thermoelectric applications, we combined Boltzmann transport theory to DFT results to compute the transport properties, mainly electronic conductivity, thermal conductivity, Seebeck coefficient and power factor. The present results show the dominance of BiCuTeO for thermoelectric application compared to the BiCuSO and BiCuSeO.

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

2016

Kód důvěrnosti údajů

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

Název periodika

SOLID STATE SCIENCES

ISSN

1293-2558

e-ISSN

—

Svazek periodika

58

Číslo periodika v rámci svazku

AUG 2016

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

86-93

Kód UT WoS článku

000381588100011

EID výsledku v databázi Scopus

2-s2.0-84975248775