Enhanced thermoelectric properties of ASbO3 due to decreased band gap through modified becke johnson potential scheme

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43951382" target="_blank" >RIV/49777513:23640/18:43951382 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jpcs.2018.03.010" target="_blank" >http://dx.doi.org/10.1016/j.jpcs.2018.03.010</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jpcs.2018.03.010" target="_blank" >10.1016/j.jpcs.2018.03.010</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Enhanced thermoelectric properties of ASbO3 due to decreased band gap through modified becke johnson potential scheme

Popis výsledku v původním jazyce

Using density functional theory (DFT) calculations, we have explored the effect of Ag and Cs atoms on the electronic transport properties of ASbO3 (A = K, Ag and Cs). We employed first principle calculations for investigation of electronic, optical and thermoelectric properties of ASbO3 compounds. The exchange and correlation potential (EXC) was treated by the modified Becke Johnson functional (mBJ). The optimized lattice constants and internal cell parameters were in agreement with the available experimental data. The self-consistence density of state and band-structure calculations show that Cs-d and Ag-d states remains in valence band and dominate below the Fermi level, while Sb-s/p states mainly contribute in conduction band. When Ag and Cs for K substitution take place, there is a gradual hybridization of Cs-d and Ag-d states results. Optical spectra show the main absorption peak in between 8.0 and 13.0 eV depends on the substituent nature and could be due to transition from hybridized band (Sb-d and Sb-s), below EF to free Ag and Cs-s/p/d states. Frequency-dependent refractive index, n(ω), and the extinction coefficient, k(ω), of ASbO3 were also calculated for the radiation upto 40 eV. We combined the outputs of DFT to transport theory based on Boltzmann equation to calculate the potential use of the ASbO3 as thermoelectrics. The change of the alkaline element affected both of electrical conductivity, Seebeck coefficient and thermal conductivity.

Název v anglickém jazyce

Enhanced thermoelectric properties of ASbO3 due to decreased band gap through modified becke johnson potential scheme

Popis výsledku anglicky

Using density functional theory (DFT) calculations, we have explored the effect of Ag and Cs atoms on the electronic transport properties of ASbO3 (A = K, Ag and Cs). We employed first principle calculations for investigation of electronic, optical and thermoelectric properties of ASbO3 compounds. The exchange and correlation potential (EXC) was treated by the modified Becke Johnson functional (mBJ). The optimized lattice constants and internal cell parameters were in agreement with the available experimental data. The self-consistence density of state and band-structure calculations show that Cs-d and Ag-d states remains in valence band and dominate below the Fermi level, while Sb-s/p states mainly contribute in conduction band. When Ag and Cs for K substitution take place, there is a gradual hybridization of Cs-d and Ag-d states results. Optical spectra show the main absorption peak in between 8.0 and 13.0 eV depends on the substituent nature and could be due to transition from hybridized band (Sb-d and Sb-s), below EF to free Ag and Cs-s/p/d states. Frequency-dependent refractive index, n(ω), and the extinction coefficient, k(ω), of ASbO3 were also calculated for the radiation upto 40 eV. We combined the outputs of DFT to transport theory based on Boltzmann equation to calculate the potential use of the ASbO3 as thermoelectrics. The change of the alkaline element affected both of electrical conductivity, Seebeck coefficient and thermal conductivity.

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 PHYSICS AND CHEMISTRY OF SOLIDS

ISSN

0022-3697

e-ISSN

—

Svazek periodika

119

Číslo periodika v rámci svazku

AUG 2018

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

85-93

Kód UT WoS článku

000432765100011

EID výsledku v databázi Scopus

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