Exploring the optoelectronic properties of Nitrido-magneso-silicates: Ca[Mg3SiN4], Sr[Mg3SiN4], and Eu[Mg3SiN4]

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F17%3A43932518" target="_blank" >RIV/49777513:23640/17:43932518 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1088/1361-6641/aa62bd" target="_blank" >http://dx.doi.org/10.1088/1361-6641/aa62bd</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-6641/aa62bd" target="_blank" >10.1088/1361-6641/aa62bd</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Exploring the optoelectronic properties of Nitrido-magneso-silicates: Ca[Mg3SiN4], Sr[Mg3SiN4], and Eu[Mg3SiN4]

Popis výsledku v původním jazyce

Optoelectronic properties of the Nitrido-magneso-silicates Ca[Mg3SiN4], Sr[Mg3SiN4], and Eu[Mg3SiN4] compounds have been investigated using the relativistic full-potential augmented plane-wave method (FLAPW) based on the density functional theory (DFT). The calculations of the electronic and optical properties were conducted by using the local density approximation (LDA), generalized gradient approximation (GGA), and modified Becke Johnson (mBJ) potential. A study of the band structures shows that these compounds are indirect band gap materials. We found a great variation in the obtained energy band gap value as we changed the functionals. The mBJ functional leads to a greater band-gap value compared to LDA and GGA cases. Based on the calculated electronic structure, the optical properties computed, such as the complex dielectric function, absorption coefficient, reflectivity, energy loss function and refractive index, were functions of the photon energy. Origins of the spectral peaks in the optical spectra were discussed and assigned to different electronic transitions observed from the electronic structure calculation.

Název v anglickém jazyce

Exploring the optoelectronic properties of Nitrido-magneso-silicates: Ca[Mg3SiN4], Sr[Mg3SiN4], and Eu[Mg3SiN4]

Popis výsledku anglicky

Optoelectronic properties of the Nitrido-magneso-silicates Ca[Mg3SiN4], Sr[Mg3SiN4], and Eu[Mg3SiN4] compounds have been investigated using the relativistic full-potential augmented plane-wave method (FLAPW) based on the density functional theory (DFT). The calculations of the electronic and optical properties were conducted by using the local density approximation (LDA), generalized gradient approximation (GGA), and modified Becke Johnson (mBJ) potential. A study of the band structures shows that these compounds are indirect band gap materials. We found a great variation in the obtained energy band gap value as we changed the functionals. The mBJ functional leads to a greater band-gap value compared to LDA and GGA cases. Based on the calculated electronic structure, the optical properties computed, such as the complex dielectric function, absorption coefficient, reflectivity, energy loss function and refractive index, were functions of the photon energy. Origins of the spectral peaks in the optical spectra were discussed and assigned to different electronic transitions observed from the electronic structure calculation.

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/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

SEMICONDUCTOR SCIENCE AND TECHNOLOGY

ISSN

0268-1242

e-ISSN

—

Svazek periodika

32

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

—

Kód UT WoS článku

000413491400004

EID výsledku v databázi Scopus

2-s2.0-85019010061