Doping induced effect on optical and band structure properties of Sr2Si5N8 based phosphors: DFT approach

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43953364" target="_blank" >RIV/49777513:23640/18:43953364 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jallcom.2018.09.020" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2018.09.020</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2018.09.020" target="_blank" >10.1016/j.jallcom.2018.09.020</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Doping induced effect on optical and band structure properties of Sr2Si5N8 based phosphors: DFT approach

Popis výsledku v původním jazyce

Nitrido silicates are emerged as highly efficient luminescent materials (phosphors) that found considerable industrial application as white light emitting diodes (LEDs) have been studied with respect to band structure and related electronic structure parameters. They have tunable optical properties, as the band gap is of indispensable because it determines both the electrical and optical features of the material, which can be varied by the material composition (by doping technique). It is found also that the nitride (alumo) silicates “Sr2Si5N8: Eu2+” have wide industrial application as highly efficient red-emitting phosphor materials in pc-LEDs. In this report we apply density functional theory (DFT) within the GGA+U approach to study the structural, electronic and optical properties of Eu2+ and Ce3+ doped Sr2Si5N8. The total energy has been optimized as a function of the unit cell volume. Electronic structure including, the electronic density of state (DOS), the band structure and the linear optical susceptibility are calculated for the relaxed structure applying the optimized lattice constant. The calculated optical dispersion of dielectric susceptibility are closely related to the corresponding electronic structure and our results are in very good agreement with experimental data.

Název v anglickém jazyce

Doping induced effect on optical and band structure properties of Sr2Si5N8 based phosphors: DFT approach

Popis výsledku anglicky

Nitrido silicates are emerged as highly efficient luminescent materials (phosphors) that found considerable industrial application as white light emitting diodes (LEDs) have been studied with respect to band structure and related electronic structure parameters. They have tunable optical properties, as the band gap is of indispensable because it determines both the electrical and optical features of the material, which can be varied by the material composition (by doping technique). It is found also that the nitride (alumo) silicates “Sr2Si5N8: Eu2+” have wide industrial application as highly efficient red-emitting phosphor materials in pc-LEDs. In this report we apply density functional theory (DFT) within the GGA+U approach to study the structural, electronic and optical properties of Eu2+ and Ce3+ doped Sr2Si5N8. The total energy has been optimized as a function of the unit cell volume. Electronic structure including, the electronic density of state (DOS), the band structure and the linear optical susceptibility are calculated for the relaxed structure applying the optimized lattice constant. The calculated optical dispersion of dielectric susceptibility are closely related to the corresponding electronic structure and our results are in very good agreement with experimental data.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitami</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

JOURNAL OF ALLOYS AND COMPOUNDS

ISSN

0925-8388

e-ISSN

—

Svazek periodika

771

Číslo periodika v rámci svazku

JAN 15 2019

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

8

Strana od-do

1072-1079

Kód UT WoS článku

000449621500133

EID výsledku v databázi Scopus

2-s2.0-85053077724