Electronic, optical and thermoelectric properties of SnGa2GeX6 (X = S, Se) compounds

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43950419" target="_blank" >RIV/49777513:23640/18:43950419 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1016/j.jallcom.2017.12.033" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2017.12.033</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2017.12.033" target="_blank" >10.1016/j.jallcom.2017.12.033</a>

Result language

angličtina

Original language name

Electronic, optical and thermoelectric properties of SnGa2GeX6 (X = S, Se) compounds

Original language description

Electronic, optical and thermo-electric properties of two quaternary chalcogenides SnGa2GeX6 (X = S, Se) have been studied by using density functional theory. Modified Becke-Johnson exchange potential (mBJGGA) was used to calculate the band gaps of these compounds. Both compounds show pseudo direct band gap of 1.74 and 1.24 eV for SnGa2GeS6 and SnGa2GeSe6, respectively. The band gap decreases when replacing the X cations from S to Se. The optical properties such as dielectric function, energy loss function, extension coefficient, refractive index, and reflectivity of these compounds are discussed in details. The thermo-electric properties are studied using Boltzmann statistics through BoltzTrap code. High absorption peaks and figure of merits (ZT) for both compounds reveal that they are good candidates for the optoelectronics and thermo-electric devices.

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

737

Issue of the periodical within the volume

MAR 15 2018;

Country of publishing house

CH - SWITZERLAND

Number of pages

9

Pages from-to

637-645

UT code for WoS article

000419212900077

EID of the result in the Scopus database

2-s2.0-85038090032