Effects of compressed strain on thermoelectric properties of Cu3SbSe4
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43951228" target="_blank" >RIV/49777513:23640/18:43951228 - isvavai.cz</a>
Výsledek na webu
<a href="http://dx.doi.org/10.1016/j.jallcom.2018.03.310" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2018.03.310</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jallcom.2018.03.310" target="_blank" >10.1016/j.jallcom.2018.03.310</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Effects of compressed strain on thermoelectric properties of Cu3SbSe4
Popis výsledku v původním jazyce
Recently Cu3SbSe4 have attracted enhanced an interest due to abundant potential for extensive thermoelectric applications. To get a complete prediction of its thermoelectric performance and charge transport details it is important to have fundamental data concerning band structure. In the present work we have conducted comprehensive investigations of the electrical transport properties of Cu3SbSe4 using first-principles DFT band structure calculations combined with the Boltzmann transport theory.The novel 0, 2, 4 and 6% strain Cu3SbSe4 material within the frame of DFT (density functional theory) approach have been explored. First of all the electronic structure properties of the bulk material (LAO) are discussed and then the effects of different degree of strain on the electronic and thermoelectric properties are discussed.We have carried out full relaxation procedure of the atomic structure and found that a deviation by less than 1-5% from experimental data. The band structure dispersion and densityof states (total and partial) are presented. The thermoelectric properties (like Seebeck coefficient, electrical conductivity, thermal conductivity, power factor (PF) and Figure of Merit (ZT) have been discussed) versus temperature. The highest power factor obtained was equal to about 6.5~7.0×1011 W/mK2s at 850 K. This result suggests that p-type doping can enhance the thermoelectric properties of 0, 2, 4 and 6% strain Cu3SbSe4 materials in the high temperature range. Our results demonstrates a reasonable agreements with the previous results and predict the great potential for enhancement of the thermoelectric performance of Cu3SbSe4.
Název v anglickém jazyce
Effects of compressed strain on thermoelectric properties of Cu3SbSe4
Popis výsledku anglicky
Recently Cu3SbSe4 have attracted enhanced an interest due to abundant potential for extensive thermoelectric applications. To get a complete prediction of its thermoelectric performance and charge transport details it is important to have fundamental data concerning band structure. In the present work we have conducted comprehensive investigations of the electrical transport properties of Cu3SbSe4 using first-principles DFT band structure calculations combined with the Boltzmann transport theory.The novel 0, 2, 4 and 6% strain Cu3SbSe4 material within the frame of DFT (density functional theory) approach have been explored. First of all the electronic structure properties of the bulk material (LAO) are discussed and then the effects of different degree of strain on the electronic and thermoelectric properties are discussed.We have carried out full relaxation procedure of the atomic structure and found that a deviation by less than 1-5% from experimental data. The band structure dispersion and densityof states (total and partial) are presented. The thermoelectric properties (like Seebeck coefficient, electrical conductivity, thermal conductivity, power factor (PF) and Figure of Merit (ZT) have been discussed) versus temperature. The highest power factor obtained was equal to about 6.5~7.0×1011 W/mK2s at 850 K. This result suggests that p-type doping can enhance the thermoelectric properties of 0, 2, 4 and 6% strain Cu3SbSe4 materials in the high temperature range. Our results demonstrates a reasonable agreements with the previous results and predict the great potential for enhancement of the thermoelectric performance of Cu3SbSe4.
Klasifikace
Druh
J<sub>imp</sub> - 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)
Návaznosti výsledku
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
Ostatní
Rok uplatnění
2018
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
JOURNAL OF ALLOYS AND COMPOUNDS
ISSN
0925-8388
e-ISSN
—
Svazek periodika
750
Číslo periodika v rámci svazku
25 June 2018
Stát vydavatele periodika
CH - Švýcarská konfederace
Počet stran výsledku
7
Strana od-do
804-810
Kód UT WoS článku
000432668500097
EID výsledku v databázi Scopus
2-s2.0-85045182777