Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F23%3A00570788" target="_blank" >RIV/61388955:_____/23:00570788 - isvavai.cz</a>

Výsledek na webu

<a href="https://hdl.handle.net/11104/0342127" target="_blank" >https://hdl.handle.net/11104/0342127</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/adma.202208485" target="_blank" >10.1002/adma.202208485</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties

Popis výsledku v původním jazyce

Quantum chemical bonding descriptors have recently been utilized to design materials with tailored properties. Their usage to facilitate a quantitative description of bonding in chalcogenides as well as the transition between different bonding mechanisms is reviewed. More importantly, these descriptors can also be employed as property predictors for several important material characteristics, including optical and transport properties. Hence, these quantum chemical bonding descriptors can be utilized to tailor material properties of chalcogenides relevant for thermoelectrics, photovoltaics, and phase-change memories. Relating material properties to bonding mechanisms also shows that there is a class of materials, which are characterized by unconventional properties such as a pronounced anharmonicity, a large chemical bond polarizability, and strong optical absorption. This unusual property portfolio is attributed to a novel bonding mechanism, fundamentally different from ionic, metallic, and covalent bonding, which is called “metavalent.” In the concluding section, a number of promising research directions are sketched, which explore the nature of the property changes upon changing bonding mechanism and extend the concept of quantum chemical property predictors to more complex compounds.

Název v anglickém jazyce

Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties

Popis výsledku anglicky

Quantum chemical bonding descriptors have recently been utilized to design materials with tailored properties. Their usage to facilitate a quantitative description of bonding in chalcogenides as well as the transition between different bonding mechanisms is reviewed. More importantly, these descriptors can also be employed as property predictors for several important material characteristics, including optical and transport properties. Hence, these quantum chemical bonding descriptors can be utilized to tailor material properties of chalcogenides relevant for thermoelectrics, photovoltaics, and phase-change memories. Relating material properties to bonding mechanisms also shows that there is a class of materials, which are characterized by unconventional properties such as a pronounced anharmonicity, a large chemical bond polarizability, and strong optical absorption. This unusual property portfolio is attributed to a novel bonding mechanism, fundamentally different from ionic, metallic, and covalent bonding, which is called “metavalent.” In the concluding section, a number of promising research directions are sketched, which explore the nature of the property changes upon changing bonding mechanism and extend the concept of quantum chemical property predictors to more complex compounds.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Advanced Materials

ISSN

0935-9648

e-ISSN

1521-4095

Svazek periodika

35

Číslo periodika v rámci svazku

20

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

28

Strana od-do

2208485

Kód UT WoS článku

000956917700001

EID výsledku v databázi Scopus

2-s2.0-85150731899