Exploring the potential use of Ca[LiAl3N4]:Eu2 as phosphor-LED material: Ab-initio calculations

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F20%3A43962269" target="_blank" >RIV/49777513:23640/20:43962269 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1016/j.mtcomm.2020.101302" target="_blank" >https://doi.org/10.1016/j.mtcomm.2020.101302</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.mtcomm.2020.101302" target="_blank" >10.1016/j.mtcomm.2020.101302</a>

Result language

angličtina

Original language name

Exploring the potential use of Ca[LiAl3N4]:Eu2 as phosphor-LED material: Ab-initio calculations

Original language description

Many materials have emerged recently to replace the non rare-earth red phosphors in aim to achieve high efficiency in converting blue light into white light and replace the old incandescent light bulbs by new light-emitting diodes (LEDs). Nitridolithoaluminate, Ca[LiAl3N4]:Eu2+ has shown to be a narrow band red-emitting phosphor compound with possibility to be used as a high-power phosphor-converted LEDs (pc-LEDs). In this study we were interested in fundamental understanding of the origin of pc-LED activity by a comparative calculation of the optoelectronic properties of Ca[LiAl3N4] and Ca[LiAl3N4]:Eu2+ compounds. We applied the state of art of density functional theory (DFT) to calculate the band gap values. For the parent compound (Ca [LiAl3N4]), we used the modified Becke-Johnson (mBJ) potential with the generalized gradient approximation (GGA). For the doped compound (Ca[LiAl3N4]:Eu2+), we have considered the strong correlation of Eu-f orbitals with GGA + U approach. Throughout the work, we compared the electronic structures and the optical responses for both compounds. Doping with europium leads to a band gap reduction of the parent compound and a strong absorption in higher energy regions (blue to green), which confirm the potential use of doped Nitridolithoaluminate for pc-LEDs.

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

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

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

2020

Confidentiality

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

Name of the periodical

Materials Today Communications

ISSN

2352-4928

e-ISSN

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Volume of the periodical

25

Issue of the periodical within the volume

DEC 2020

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

8

Pages from-to

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UT code for WoS article

000600997500010

EID of the result in the Scopus database

2-s2.0-85086805814