Discovering Electron-Transfer-Driven Changes in Chemical Bonding in Lead Chalcogenides (PbX, where X = Te, Se, S, O)

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F20%3A00538069" target="_blank" >RIV/61388955:_____/20:00538069 - isvavai.cz</a>

Result on the web

<a href="http://hdl.handle.net/11104/0315892" target="_blank" >http://hdl.handle.net/11104/0315892</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/adma.202005533" target="_blank" >10.1002/adma.202005533</a>

Result language

angličtina

Original language name

Discovering Electron-Transfer-Driven Changes in Chemical Bonding in Lead Chalcogenides (PbX, where X = Te, Se, S, O)

Original language description

Understanding the nature of chemical bonding in solids is crucial to comprehend the physical and chemical properties of a given compound. To explore changes in chemical bonding in lead chalcogenides (PbX, where X = Te, Se, S, O), a combination of property-, bond-breaking-, and quantum-mechanical bonding descriptors are applied. The outcome of the explorations reveals an electron-transfer-driven transition from metavalent bonding in PbX (X = Te, Se, S) to iono-covalent bonding in β-PbO. Metavalent bonding is characterized by adjacent atoms being held together by sharing about a single electron (ES ≈ 1) and small electron transfer (ET). The transition from metavalent to iono-covalent bonding manifests itself in clear changes in these quantum-mechanical descriptors (ES and ET), as well as in property-based descriptors (i.e., Born effective charge (Z*), dielectric function ε(ω), effective coordination number (ECoN), and mode-specific Grüneisen parameter (γTO)), and in bond-breaking descriptors. Metavalent bonding collapses if significant charge localization occurs at the ion cores (ET) and/or in the interatomic region (ES). Predominantly changing the degree of electron transfer opens possibilities to tailor material properties such as the chemical bond (Z*) and electronic (ε∞) polarizability, optical bandgap, and optical interband transitions characterized by ε2(ω). Hence, the insights gained from this study highlight the technological relevance of the concept of metavalent bonding and its potential for materials design.

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

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

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

Name of the periodical

Advanced Materials

ISSN

0935-9648

e-ISSN

—

Volume of the periodical

32

Issue of the periodical within the volume

49

Country of publishing house

DE - GERMANY

Number of pages

11

Pages from-to

2005533

UT code for WoS article

000583234800001

EID of the result in the Scopus database

2-s2.0-85094643782