Enhanced thermoelectric properties of ASbO3 due to decreased band gap through modified becke johnson potential scheme
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Enhanced thermoelectric properties of ASbO3 due to decreased band gap through modified becke johnson potential scheme
Original language description
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.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Result continuities
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
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
ISSN
0022-3697
e-ISSN
—
Volume of the periodical
119
Issue of the periodical within the volume
AUG 2018
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
85-93
UT code for WoS article
000432765100011
EID of the result in the Scopus database
—