Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - 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
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Advanced Functional Materials
ISSN
1616-301X
e-ISSN
1616-3028
Volume of the periodical
32
Issue of the periodical within the volume
2
Country of publishing house
DE - GERMANY
Number of pages
11
Pages from-to
2110166
UT code for WoS article
000710103100001
EID of the result in the Scopus database
2-s2.0-85117688867