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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Cation effect on electronic, optical and thermoelectric properties of perovskite oxynitrides: Density functional theory
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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