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Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism
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SYSNO ASEP 0547512 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism Tvůrce(i) Wuttig, M. (DE)
Shön, C. - F. (DE)
Schumacher, M. (DE)
Robertson, J. (GB)
Golub, Pavlo (UFCH-W) ORCID, RID, SAI
Bousquet, E. (BE)
Gatti, C. (IT)
Raty, J. - Y. (BE)Číslo článku 2110166 Zdroj.dok. Advanced Functional Materials - ISSN 1616-301X
Roč. 32, č. 2 (2022)Poč.str. 11 s. Jazyk dok. eng - angličtina Země vyd. DE - Německo Klíč. slova total-energy calculations ; electron ; localization ; efficiency ; lengths ; cells ; pair ; effective mass ; halide perovskites ; metavalent bonding ; optical absorption ; photovoltaics Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry Způsob publikování Open access Institucionální podpora UFCH-W - RVO:61388955 UT WOS 000710103100001 EID SCOPUS 85117688867 DOI 10.1002/adfm.202110166 Anotace 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2023 Elektronická adresa http://hdl.handle.net/11104/0323724
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