Electronic structure and related optical, thermoelectric and dynamical properties of Lilianite-type Pb7Bi4Se13 : Ab-initio and Boltzmann transport theory

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F20%3A43958578" target="_blank" >RIV/49777513:23640/20:43958578 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.mtla.2020.100658" target="_blank" >https://doi.org/10.1016/j.mtla.2020.100658</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.mtla.2020.100658" target="_blank" >10.1016/j.mtla.2020.100658</a>

Result language
angličtina
Original language name
Electronic structure and related optical, thermoelectric and dynamical properties of Lilianite-type Pb7Bi4Se13 : Ab-initio and Boltzmann transport theory
Original language description
The electronic, optical, thermoelectric, and dynamic properties of Pb7Bi4Se13 have been investigated using first principles calculations. The existence of heavy elements, bismuth and lead, has required to consider the spin–orbit coupling as implemented in the second variational procedure. It was observed that the upper of the valence band region appears predominantly from Se-p states with an admixture of Bi- p and Pb- p states, while the CBM comes mainly from Bi- p states only. The calculated optical properties illustrate a small manifold direct and indi- rect inter-band transitions emerging in the visible region. Semi classic Boltzmann theory was then employed to determine the Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor. The phonon dispersion curve has been computed and explained. It can be deduced that the slight structural instability ob- served from phonon calculations is related to lower lattice thermal conductivity. Our findings were compared with the available experimental measurements, showing a good agreement.
Czech name
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Czech description
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Type
J<sub>SC</sub> - Article in a specialist periodical, which is included in the SCOPUS 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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