Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F19%3A00340843" target="_blank" >RIV/68407700:21220/19:00340843 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.jallcom.2019.06.346" target="_blank" >https://doi.org/10.1016/j.jallcom.2019.06.346</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2019.06.346" target="_blank" >10.1016/j.jallcom.2019.06.346</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study

Popis výsledku v původním jazyce

To realize the efficient frequency conversion, the nonlinear ultraviolet crystal must exhibit strong second harmonic generation and possible phase-matching condition. The current first principles calculations predict that SrBi2B2O7 represents potentially a new class of materials with such characteristics. For this aim, we present the first analysis of dynamical, bonding, linear and nonlinear optical properties of the SrBi2B2O7 single crystal. To untangle such properties, both density functional theory calculation and topological analysis were used. It is found that the compound exhibits a wide indirect band gap and an interesting bonding motif. In particular, the distortion caused by the stereochemically active lone pair of the s-state in the Bi3+ unit favors the enhancement of local dipole moment. In addition, the refraction index, absorption spectrum, phase matching and second harmonic properties were calculated and analyzed. According to the results, SrBi2B2O7 has a large d(33) s-order susceptibility component which makes it a very promising UV nonlinear optical material. (C) 2019 Elsevier B.V. All rights reserved.

Název v anglickém jazyce

Untangling electronic, optical and bonding properties of hexagonal bismuth borate SrBi2B2O7 crystal for ultraviolet opto-electronic applications: An ab initio study

Popis výsledku anglicky

To realize the efficient frequency conversion, the nonlinear ultraviolet crystal must exhibit strong second harmonic generation and possible phase-matching condition. The current first principles calculations predict that SrBi2B2O7 represents potentially a new class of materials with such characteristics. For this aim, we present the first analysis of dynamical, bonding, linear and nonlinear optical properties of the SrBi2B2O7 single crystal. To untangle such properties, both density functional theory calculation and topological analysis were used. It is found that the compound exhibits a wide indirect band gap and an interesting bonding motif. In particular, the distortion caused by the stereochemically active lone pair of the s-state in the Bi3+ unit favors the enhancement of local dipole moment. In addition, the refraction index, absorption spectrum, phase matching and second harmonic properties were calculated and analyzed. According to the results, SrBi2B2O7 has a large d(33) s-order susceptibility component which makes it a very promising UV nonlinear optical material. (C) 2019 Elsevier B.V. All rights reserved.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10306 - Optics (including laser optics and quantum optics)

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 Alloys and Compounds

ISSN

0925-8388

e-ISSN

1873-4669

Svazek periodika

803

Číslo periodika v rámci svazku

September

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

1127-1135

Kód UT WoS článku

000476464900132

EID výsledku v databázi Scopus

2-s2.0-85068257950