Electronic, bonding and optical properties of the LiGaGe2X6 (X  =  S, Se, and Te) compounds: An ab initio study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F19%3A00332074" target="_blank" >RIV/68407700:21220/19:00332074 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.ijleo.2018.11.127" target="_blank" >https://doi.org/10.1016/j.ijleo.2018.11.127</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ijleo.2018.11.127" target="_blank" >10.1016/j.ijleo.2018.11.127</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic, bonding and optical properties of the LiGaGe2X6 (X  =  S, Se, and Te) compounds: An ab initio study

Popis výsledku v původním jazyce

In order to gain an insight into the bonding and to characterize linear and nonlinear optical properties of three infrared LiGaGe2S6, LiGaGe2Se6, and LiGaGe2Te6 compounds, we performed an ab initio calculation based on density functional theory. The calculations determined lattice parameters, band gaps, dipole moments, and second harmonic components that commonly agreed well with the available experimental data. We show in this article, through a large body of calculations, the trend in the row of participating anions, S ⟶ Se ⟶ Te, enhances the polarization effect and the coordination structure distortions in the polyhedra groups forming the bonding pattern of the cell. This one also affects both the electronic and the optical properties, making the compounds more propitious for device-based optical applications.

Název v anglickém jazyce

Electronic, bonding and optical properties of the LiGaGe2X6 (X  =  S, Se, and Te) compounds: An ab initio study

Popis výsledku anglicky

In order to gain an insight into the bonding and to characterize linear and nonlinear optical properties of three infrared LiGaGe2S6, LiGaGe2Se6, and LiGaGe2Te6 compounds, we performed an ab initio calculation based on density functional theory. The calculations determined lattice parameters, band gaps, dipole moments, and second harmonic components that commonly agreed well with the available experimental data. We show in this article, through a large body of calculations, the trend in the row of participating anions, S ⟶ Se ⟶ Te, enhances the polarization effect and the coordination structure distortions in the polyhedra groups forming the bonding pattern of the cell. This one also affects both the electronic and the optical properties, making the compounds more propitious for device-based optical applications.

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

Optik : International Journal for Light and Electron Optics

ISSN

0030-4026

e-ISSN

—

Svazek periodika

180

Číslo periodika v rámci svazku

February

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

10

Strana od-do

782-791

Kód UT WoS článku

000462810600093

EID výsledku v databázi Scopus

2-s2.0-85057753283