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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - 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)

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

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF ALLOYS AND COMPOUNDS

ISSN

0925-8388

e-ISSN

—

Svazek periodika

737

Číslo periodika v rámci svazku

MAR 15 2018;

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

9

Strana od-do

637-645

Kód UT WoS článku

000419212900077

EID výsledku v databázi Scopus

2-s2.0-85038090032