Ab Initio Investigation of the Structural, Electronic and Optical Properties of the Li2In2XY6 (X = Si, Ge; Y = S, Se) Compounds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F17%3A43950066" target="_blank" >RIV/49777513:23640/17:43950066 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s11664-017-5805-1" target="_blank" >http://dx.doi.org/10.1007/s11664-017-5805-1</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s11664-017-5805-1" target="_blank" >10.1007/s11664-017-5805-1</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ab Initio Investigation of the Structural, Electronic and Optical Properties of the Li2In2XY6 (X = Si, Ge; Y = S, Se) Compounds

Popis výsledku v původním jazyce

The structural, electronic and optical properties of the Li2In2XY6 (X = Si, Ge; Y = S, Se) compounds, which are scarcely studied by theoretical methods previously, have been investigated by ab initio calculations based on thedensity functional theory (DFT) in this article by using the full potential linearized augmented plane wave method. The equilibrium structural ground state properties of the Li2In2XY6 (X = Si, Ge; Y = S, Se) compounds such as the lattice parameters were obtained from the structural optimization process (with the Perdew–Burke–Ernzerhof generalized gradient approximation), and they are in close agreement with the experimental lattice parameters. Conversely, calculations by the modified Becke Johnson exchange potential indicates that the Li2In2XY6 (X = Si, Ge; Y = S, Se) compounds are semiconductors with direct energy band gaps. It is clearly observed from the DFT-calculated partial density of states, that there are significant contributions of the S-s and S-p states in the Li2In2SiS6 and Li2In2GeS6 compounds as well as the Se-s and Se-p states in the Li2In2SiSe6 and Li2In2GeSe6 compounds, respectively. The calculated band gaps ranging from 1.92 eV to 3.24 eV of the Li2In2XY6 (X = Si, Ge; Y = S, Se) compounds are in good agreement with the experimental results, where the calculated band gap values are positioned in the visible region of the electromagnetic spectrum; therefore, these materials can be efficiently used for opto-electronic and optical applications. Furthermore, some general trends are observed in the optical responses of the compounds, which are possibly correlated to the energy band gaps when the X cations changes from Si to Ge and the Y anions changes from S to Se in the Li2In2XY6 (X = Si, Ge; Y = S, Se) compounds, respectively.

Název v anglickém jazyce

Ab Initio Investigation of the Structural, Electronic and Optical Properties of the Li2In2XY6 (X = Si, Ge; Y = S, Se) Compounds

Popis výsledku anglicky

The structural, electronic and optical properties of the Li2In2XY6 (X = Si, Ge; Y = S, Se) compounds, which are scarcely studied by theoretical methods previously, have been investigated by ab initio calculations based on thedensity functional theory (DFT) in this article by using the full potential linearized augmented plane wave method. The equilibrium structural ground state properties of the Li2In2XY6 (X = Si, Ge; Y = S, Se) compounds such as the lattice parameters were obtained from the structural optimization process (with the Perdew–Burke–Ernzerhof generalized gradient approximation), and they are in close agreement with the experimental lattice parameters. Conversely, calculations by the modified Becke Johnson exchange potential indicates that the Li2In2XY6 (X = Si, Ge; Y = S, Se) compounds are semiconductors with direct energy band gaps. It is clearly observed from the DFT-calculated partial density of states, that there are significant contributions of the S-s and S-p states in the Li2In2SiS6 and Li2In2GeS6 compounds as well as the Se-s and Se-p states in the Li2In2SiSe6 and Li2In2GeSe6 compounds, respectively. The calculated band gaps ranging from 1.92 eV to 3.24 eV of the Li2In2XY6 (X = Si, Ge; Y = S, Se) compounds are in good agreement with the experimental results, where the calculated band gap values are positioned in the visible region of the electromagnetic spectrum; therefore, these materials can be efficiently used for opto-electronic and optical applications. Furthermore, some general trends are observed in the optical responses of the compounds, which are possibly correlated to the energy band gaps when the X cations changes from Si to Ge and the Y anions changes from S to Se in the Li2In2XY6 (X = Si, Ge; Y = S, Se) compounds, respectively.

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

—

Návaznosti

O - Projekt operacniho programu

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF ELECTRONIC MATERIALS

ISSN

0361-5235

e-ISSN

—

Svazek periodika

47

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

566-576

Kód UT WoS článku

000418580800065

EID výsledku v databázi Scopus

2-s2.0-85030130438