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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_SC - Článek v periodiku v databázi SCOPUS

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

Materialia

ISSN

2589-1529

e-ISSN

—

Svazek periodika

10

Číslo periodika v rámci svazku

May 2020

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

"NESTRÁNKOVÁNO"

Kód UT WoS článku

000537622100010

EID výsledku v databázi Scopus

2-s2.0-85082413565