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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project

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Continuities

O - Projekt operacniho programu

Publication year

2017

Confidentiality

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

Name of the periodical

JOURNAL OF ELECTRONIC MATERIALS

ISSN

0361-5235

e-ISSN

—

Volume of the periodical

47

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

11

Pages from-to

566-576

UT code for WoS article

000418580800065

EID of the result in the Scopus database

2-s2.0-85030130438