Lone-Pair-Enabled Polymorphism and Photostructural Changes in Chalcogenide Glasses

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F23%3A39920398" target="_blank" >RIV/00216275:25310/23:39920398 - isvavai.cz</a>

Result on the web

<a href="https://www.mdpi.com/1996-1944/16/19/6602" target="_blank" >https://www.mdpi.com/1996-1944/16/19/6602</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/ma16196602" target="_blank" >10.3390/ma16196602</a>

Result language

angličtina

Original language name

Lone-Pair-Enabled Polymorphism and Photostructural Changes in Chalcogenide Glasses

Original language description

S- and Se-based chalcogenide glasses are intrinsically metastable and exhibit a number of photo-induced effects unique to this class of materials, reversible photostructural changes and photo-induced anisotropy being major examples. These effects are usually interpreted in terms of the formation of valence alternation pairs and &apos;wrong&apos; bonds. In this work, using density functional theory simulations, we demonstrate for the case example of As2S3 that a strong decrease in the optical band gap can be achieved if a polymorphic transformation of the local structure from orpiment to that of tetradymite takes place. For the formation of the latter, the presence of lone-pair electrons in near-linear atomic configurations is crucial. Our results represent a novel approach to understanding the photo-induced structural changes in chalcogenide glasses as being due to the presence of polymorphism, and will lead to their wider use in various photonic devices.

Czech name

—

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

—

OECD FORD branch

20501 - Materials engineering

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

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

Name of the periodical

Materials

ISSN

1996-1944

e-ISSN

1996-1944

Volume of the periodical

16

Issue of the periodical within the volume

19

Country of publishing house

CH - SWITZERLAND

Number of pages

9

Pages from-to

6602

UT code for WoS article

001082180100001

EID of the result in the Scopus database

2-s2.0-85174071923