Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F22%3A00547512" target="_blank" >RIV/61388955:_____/22:00547512 - isvavai.cz</a>

Výsledek na webu

<a href="http://hdl.handle.net/11104/0323724" target="_blank" >http://hdl.handle.net/11104/0323724</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/adfm.202110166" target="_blank" >10.1002/adfm.202110166</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism

Popis výsledku v původním jazyce

Outstanding photovoltaic (PV) materials combine a set of advantageous properties including large optical absorption and high charge carrier mobility, facilitated by small effective masses. Halide perovskites (ABX(3), where X = I, Br, or Cl) are among the most promising PV materials. Their optoelectronic properties are governed by the B-X bond, which is responsible for the pronounced optical absorption and the small effective masses of the charge carriers. These properties are frequently attributed to the ns(2) configuration of the B atom, i.e., Pb 6s(2) or Sn 5s(2) (´´lone-pair´´) states. The analysis of the PV properties in conjunction with a quantum-chemical bond analysis reveals a different scenario. The B-X bond differs significantly from ionic, metallic, or conventional 2c-2e covalent bonds. Instead it is better regarded as metavalent, since it shares about one p-electron between adjacent atoms. The resulting sigma-bond, formally a 2c-1e bond, is half-filled, causing pronounced optical absorption. Electron transfer between B and X atoms and lattice distortions open a moderate bandgap resulting in charge carriers with small effective masses. Hence, metavalent bonding explains favorable PV properties of halide perovskites, as summarized in a map for different bond types, which provides a blueprint to design PV materials.

Název v anglickém jazyce

Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism

Popis výsledku anglicky

Outstanding photovoltaic (PV) materials combine a set of advantageous properties including large optical absorption and high charge carrier mobility, facilitated by small effective masses. Halide perovskites (ABX(3), where X = I, Br, or Cl) are among the most promising PV materials. Their optoelectronic properties are governed by the B-X bond, which is responsible for the pronounced optical absorption and the small effective masses of the charge carriers. These properties are frequently attributed to the ns(2) configuration of the B atom, i.e., Pb 6s(2) or Sn 5s(2) (´´lone-pair´´) states. The analysis of the PV properties in conjunction with a quantum-chemical bond analysis reveals a different scenario. The B-X bond differs significantly from ionic, metallic, or conventional 2c-2e covalent bonds. Instead it is better regarded as metavalent, since it shares about one p-electron between adjacent atoms. The resulting sigma-bond, formally a 2c-1e bond, is half-filled, causing pronounced optical absorption. Electron transfer between B and X atoms and lattice distortions open a moderate bandgap resulting in charge carriers with small effective masses. Hence, metavalent bonding explains favorable PV properties of halide perovskites, as summarized in a map for different bond types, which provides a blueprint to design PV materials.

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

2022

Kód důvěrnosti údajů

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

Název periodika

Advanced Functional Materials

ISSN

1616-301X

e-ISSN

1616-3028

Svazek periodika

32

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

11

Strana od-do

2110166

Kód UT WoS článku

000710103100001

EID výsledku v databázi Scopus

2-s2.0-85117688867