Hauptseite > Publikationsdatenbank > Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism > print

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005     20230123110547.0
024 7 _ |a 10.1002/adfm.202110166
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100 1 _ |a Wuttig, Matthias
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245 _ _ |a Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism
260 _ _ |a Weinheim
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520 _ _ |a 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 (ABX3, 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 ns2 configuration of the B atom, i.e., Pb 6s2 or Sn 5s2 (“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 σ-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.
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700 1 _ |a Schön, Carl-Friedrich
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700 1 _ |a Schumacher, Mathias
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700 1 _ |a Robertson, John
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700 1 _ |a Golub, Pavlo
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700 1 _ |a Bousquet, Eric
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700 1 _ |a Gatti, Carlo
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700 1 _ |a Raty, Jean-Yves
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773 _ _ |a 10.1002/adfm.202110166
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