Electronic, optical and thermoelectric properties of new metal-rich homological selenides with palladium–indium: Density functional theory and Boltzmann transport model

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F20%3A43958552" target="_blank" >RIV/49777513:23640/20:43958552 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.jpcs.2019.109229" target="_blank" >https://doi.org/10.1016/j.jpcs.2019.109229</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jpcs.2019.109229" target="_blank" >10.1016/j.jpcs.2019.109229</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic, optical and thermoelectric properties of new metal-rich homological selenides with palladium–indium: Density functional theory and Boltzmann transport model

Popis výsledku v původním jazyce

We reported first principles calculations of electronic and related optical and thermoelectric properties of two metal-rich palladium–indium selenides Pd5InSe and Pd8In2Se. Both selenides are found to be metallic and their densities of states at the Fermi energy, N (EF), showed an overlap between the Pd-s/p, In-p and Se-p states. Specific heat coefficients were found 0.52 and 0.743 mJ/mol⋅K2, for Pd5InSe and Pd8In2Se, respectively. Our findings indicate that the linear optical properties have potential use as active photo-catalyst under visible light irradiation. We combined the Boltzmann transport equations with density functional theory to determine the thermoelectric and electrical properties of both compounds. At 300 K, the Seebeck coefficient of Pd8In2Se is larger than Pd5InSe one. Due to their metallic character, both selenides have limited thermoelectric use in their current structures and could be doped to change their electronic structures to narrow semiconductors or semimetallic materials.

Název v anglickém jazyce

Electronic, optical and thermoelectric properties of new metal-rich homological selenides with palladium–indium: Density functional theory and Boltzmann transport model

Popis výsledku anglicky

We reported first principles calculations of electronic and related optical and thermoelectric properties of two metal-rich palladium–indium selenides Pd5InSe and Pd8In2Se. Both selenides are found to be metallic and their densities of states at the Fermi energy, N (EF), showed an overlap between the Pd-s/p, In-p and Se-p states. Specific heat coefficients were found 0.52 and 0.743 mJ/mol⋅K2, for Pd5InSe and Pd8In2Se, respectively. Our findings indicate that the linear optical properties have potential use as active photo-catalyst under visible light irradiation. We combined the Boltzmann transport equations with density functional theory to determine the thermoelectric and electrical properties of both compounds. At 300 K, the Seebeck coefficient of Pd8In2Se is larger than Pd5InSe one. Due to their metallic character, both selenides have limited thermoelectric use in their current structures and could be doped to change their electronic structures to narrow semiconductors or semimetallic materials.

Druh

J_imp - Článek v periodiku v databázi Web of Science

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

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

ISSN

0022-3697

e-ISSN

—

Svazek periodika

138

Číslo periodika v rámci svazku

MAR 2020

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

—

Kód UT WoS článku

000510080700021

EID výsledku v databázi Scopus

2-s2.0-85074360203