Journal Article

FZJ-2021-06174

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism

Wuttig, M. (Corresponding author)FZJ* ; Schön, C.-F. ; Schumacher, M. ; Robertson, J. ; Golub, P. ; Bousquet, E. ; Gatti, C. ; Raty, J.-Y.

2022
Wiley-VCH Weinheim

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Please use a persistent id in citations: http://hdl.handle.net/2128/30579  doi:10.1002/adfm.202110166

Abstract: 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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Contributing Institute(s):

1. JARA Institut Green IT (PGI-10)

Research Program(s):

1. 5233 - Memristive Materials and Devices (POF4-523) (POF4-523)
2. Verbundprojekt: Neuro-inspirierte Technologien der künstlichen Intelligenz für die Elektronik der Zukunft - NEUROTEC -, Teilvorhaben: Forschungszentrum Jülich (16ES1133K) (16ES1133K)

Appears in the scientific report 2022

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Electronics and Telecommunications Collection ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 15 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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