Effects of compressed strain on thermoelectric properties of Cu3SbSe4

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

Effects of compressed strain on thermoelectric properties of Cu3SbSe4

Original language description

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.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

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

Project

<a href="/en/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Computational and Experimental Design of Advanced Materials with New Functionalities</a><br>

Continuities

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

Publication year

2018

Confidentiality

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

Name of the periodical

JOURNAL OF ALLOYS AND COMPOUNDS

ISSN

0925-8388

e-ISSN

—

Volume of the periodical

750

Issue of the periodical within the volume

25 June 2018

Country of publishing house

CH - SWITZERLAND

Number of pages

7

Pages from-to

804-810

UT code for WoS article

000432668500097

EID of the result in the Scopus database

2-s2.0-85045182777