Cation effect on electronic, optical and thermoelectric properties of perovskite oxynitrides: Density functional theory

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F20%3A43958572" target="_blank" >RIV/49777513:23640/20:43958572 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.mssp.2019.104800" target="_blank" >https://doi.org/10.1016/j.mssp.2019.104800</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.mssp.2019.104800" target="_blank" >10.1016/j.mssp.2019.104800</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Cation effect on electronic, optical and thermoelectric properties of perovskite oxynitrides: Density functional theory

Popis výsledku v původním jazyce

Perovskite oxynitride are of great interest due to their use as photo-catalysts. We investigated the electronic,thermoelectric and optical properties of ATaO2N (A= Ba, Sr, Ra) with generalized gradient plus Hubbard approximation (GGA+U). In electronic properties, we have computed, for each compound, densities of states (total and partial), band structure to extract their band gaps, nature and transition probability when the cation changes. Optical properties were explored by calculating dielectric constant ε (ω), refractive index n (ω), reflectivity R (ω), optical loss L (ω), and absorption coefficient I (ω) response against different photon energies. In order to examine the possibility of using these compounds in thermoelectric devices, we calculated their transport properties from Boltzman transport theory. We examined their thermal conductivity κ, electrical conductivity σ, seebeck coefficient S, power factor PF and dimensionless figure of merit ZT.

Název v anglickém jazyce

Cation effect on electronic, optical and thermoelectric properties of perovskite oxynitrides: Density functional theory

Popis výsledku anglicky

Perovskite oxynitride are of great interest due to their use as photo-catalysts. We investigated the electronic,thermoelectric and optical properties of ATaO2N (A= Ba, Sr, Ra) with generalized gradient plus Hubbard approximation (GGA+U). In electronic properties, we have computed, for each compound, densities of states (total and partial), band structure to extract their band gaps, nature and transition probability when the cation changes. Optical properties were explored by calculating dielectric constant ε (ω), refractive index n (ω), reflectivity R (ω), optical loss L (ω), and absorption coefficient I (ω) response against different photon energies. In order to examine the possibility of using these compounds in thermoelectric devices, we calculated their transport properties from Boltzman transport theory. We examined their thermal conductivity κ, electrical conductivity σ, seebeck coefficient S, power factor PF and dimensionless figure of merit ZT.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

ISSN

1369-8001

e-ISSN

—

Svazek periodika

107

Číslo periodika v rámci svazku

MAR 1 2020

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

"NESTRÁNKOVÁNO"

Kód UT WoS článku

000505017100006

EID výsledku v databázi Scopus

2-s2.0-85075195838