DFT combined to Boltzmann transport theory for optoelectronic and thermoelectric properties investigations for monoclinic metallic selenide: Cu5Sn2Se7

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F16%3A43929023" target="_blank" >RIV/49777513:23640/16:43929023 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1016/j.ijleo.2016.02.073" target="_blank" >http://dx.doi.org/10.1016/j.ijleo.2016.02.073</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ijleo.2016.02.073" target="_blank" >10.1016/j.ijleo.2016.02.073</a>

Result language

angličtina

Original language name

DFT combined to Boltzmann transport theory for optoelectronic and thermoelectric properties investigations for monoclinic metallic selenide: Cu5Sn2Se7

Original language description

We combined a density functional theory (DFT) and Boltzmann transport theory to investigate the opto-electronic and thermoelectric properties of the monoclinic selenide Cu5Sn2Se7 compound. The presentselenide is found metallic and has shown similarities with the recent selenides based on transition metals.The Fermi level is surrounded by the Cu-d, Sn-s and Se-p states along with the small contribution of Cu-s/p, Sn-p/d and Se-d states. The investigated optical properties illustrated that the major transitions takeplace from Cu-d and Se-p states below EFto the Sn-s states above EF. DFT calculations were combinedto Boltzmann transport theory to extract the thermoelectric properties depending on temperature suchas the resistivity, thermal and electrical conductivity, Seebeck coefficient and figure of merit (ZT). Ourtheoretical thermoelectric properties show a very close agreement with available experimental data.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BE - Theoretical physics

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2016

Confidentiality

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

Name of the periodical

OPTIK

ISSN

0030-4026

e-ISSN

—

Volume of the periodical

127

Issue of the periodical within the volume

13

Country of publishing house

DE - GERMANY

Number of pages

7

Pages from-to

5472-5478

UT code for WoS article

000376810000057

EID of the result in the Scopus database

2-s2.0-84961933343