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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

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

Project

<a href="/en/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Computational and Experimental Design of Advanced Materials with New Functionalities</a><br>

Continuities

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

Publication year

2018

Confidentiality

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

Name of the periodical

JOURNAL OF ALLOYS AND COMPOUNDS

ISSN

0925-8388

e-ISSN

—

Volume of the periodical

771

Issue of the periodical within the volume

JAN 15 2019

Country of publishing house

CH - SWITZERLAND

Number of pages

8

Pages from-to

1072-1079

UT code for WoS article

000449621500133

EID of the result in the Scopus database

2-s2.0-85053077724