Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C3N4)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43921978" target="_blank" >RIV/49777513:23640/14:43921978 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/C4RA00388H" target="_blank" >http://dx.doi.org/10.1039/C4RA00388H</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/C4RA00388H" target="_blank" >10.1039/C4RA00388H</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C3N4)

Popis výsledku v původním jazyce

The linear and nonlinear optical susceptibilities of AA and AB stacking of the carbon nitride polymorph were calculated using the all electron full potential linear augmented plane wave method based on density functional theory. The complex part of the dielectric function is calculated using the recently modified Becke and Johnson (mBJ) approximation which gives a better optical gap in comparison to the Ceperley-Alder (CA) local density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation, and the Engel-Vosko generalized gradient approximation. The complex dielectric function and other optical constants like refractive index, absorption coefficient, reflectivity and energy loss function are calculated and discussed in detail. The calculated uniaxial anisotropy (?1.06 and ?1.04) gives a maximum value of birefringence (?0.89 and ?0.87) which increases the suitability of both AA and AB stacking for a large second harmonic generation. The calculated second order sus

Název v anglickém jazyce

Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C3N4)

Popis výsledku anglicky

The linear and nonlinear optical susceptibilities of AA and AB stacking of the carbon nitride polymorph were calculated using the all electron full potential linear augmented plane wave method based on density functional theory. The complex part of the dielectric function is calculated using the recently modified Becke and Johnson (mBJ) approximation which gives a better optical gap in comparison to the Ceperley-Alder (CA) local density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation, and the Engel-Vosko generalized gradient approximation. The complex dielectric function and other optical constants like refractive index, absorption coefficient, reflectivity and energy loss function are calculated and discussed in detail. The calculated uniaxial anisotropy (?1.06 and ?1.04) gives a maximum value of birefringence (?0.89 and ?0.87) which increases the suitability of both AA and AB stacking for a large second harmonic generation. The calculated second order sus

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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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

2014

Kód důvěrnosti údajů

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

Název periodika

RSC Advances

ISSN

2046-2069

e-ISSN

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Svazek periodika

4

Číslo periodika v rámci svazku

23

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

11967-11974

Kód UT WoS článku

000332470000061

EID výsledku v databázi Scopus

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