Noncentrosymmetric Sulfide Oxide MZnSO (M = Ca or Sr) with Strongly Polar Structure as Novel Nonlinear Crystals

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F19%3A00335361" target="_blank" >RIV/68407700:21220/19:00335361 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1021/acs.jpcc.9b08766" target="_blank" >https://doi.org/10.1021/acs.jpcc.9b08766</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.9b08766" target="_blank" >10.1021/acs.jpcc.9b08766</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Noncentrosymmetric Sulfide Oxide MZnSO (M = Ca or Sr) with Strongly Polar Structure as Novel Nonlinear Crystals

Popis výsledku v původním jazyce

We performed a comprehensive ab inito calculation to investigate the influence of substitution of Ca2+ (180 pm) by larger Sr2+ (200 pm) in MZnSO (M = Ca or Sr) on the structural properties and, hence, on the linear and nonlinear optical properties. The substitution of Ca2+ by Sr2+ in MZnSO causes a band gap reduction resulting in an influence on the photophysical properties and enhances the optic activity toward the visible region. The observation of linear optical properties reveals a band gap reduction on moving from Ca to Sr, and the whole spectral structure shifts toward lower energies. The substitution of Ca2+ by Sr2+ introduces an obvious enhancement in the anisotropy between the extraordinary and ordinary tensor components, as confirmed by the uniaxial anisotropy and birefringence favoring an important role in second harmonic generation (SHG) and optical parameter oscillator due to better fulfilling of phase-matching conditions. The calculations show that SrZnSO exhibits larger SHG and microscopic first hyperpolarizability (beta(ijk)) than CaZnSO.

Název v anglickém jazyce

Noncentrosymmetric Sulfide Oxide MZnSO (M = Ca or Sr) with Strongly Polar Structure as Novel Nonlinear Crystals

Popis výsledku anglicky

We performed a comprehensive ab inito calculation to investigate the influence of substitution of Ca2+ (180 pm) by larger Sr2+ (200 pm) in MZnSO (M = Ca or Sr) on the structural properties and, hence, on the linear and nonlinear optical properties. The substitution of Ca2+ by Sr2+ in MZnSO causes a band gap reduction resulting in an influence on the photophysical properties and enhances the optic activity toward the visible region. The observation of linear optical properties reveals a band gap reduction on moving from Ca to Sr, and the whole spectral structure shifts toward lower energies. The substitution of Ca2+ by Sr2+ introduces an obvious enhancement in the anisotropy between the extraordinary and ordinary tensor components, as confirmed by the uniaxial anisotropy and birefringence favoring an important role in second harmonic generation (SHG) and optical parameter oscillator due to better fulfilling of phase-matching conditions. The calculations show that SrZnSO exhibits larger SHG and microscopic first hyperpolarizability (beta(ijk)) than CaZnSO.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

123

Číslo periodika v rámci svazku

44

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

27172-27180

Kód UT WoS článku

000495772100048

EID výsledku v databázi Scopus

2-s2.0-85074397143