First-principles study of interfacial features and charge dynamics between spiro-MeOTAD and photoactive lead halide perovskites

The main stability and performance issues of perovskite solar cells arise from the interfaces between the perovskite and the hole transport material. Here we address these interface issues by means of state-of-the-art first-principles calculations, providing new insights into charge transfer times a...

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Bibliographic Details
Published inChemical communications (Cambridge, England) Vol. 59; no. 34; pp. 555 - 558
Main Authors Pecoraro, Adriana, Fasulo, Francesca, Pavone, Michele, Muñoz-García, Ana B
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry 25.04.2023
Subjects
Charge transfer
Chemical composition
Dynamic stability
First principles
Interface stability
Lead compounds
Metal halides
Perovskites
Photovoltaic cells
Solar cells
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Summary:The main stability and performance issues of perovskite solar cells arise from the interfaces between the perovskite and the hole transport material. Here we address these interface issues by means of state-of-the-art first-principles calculations, providing new insights into charge transfer times and mechanisms and how they depend on the perovskite chemical composition and local interfacial environment. This first-principles study addresses the charge transfer process between spiro-MeOTAD and MAPI and trication photoactive perovskites, highlighting its time scale (∼ps) and its dependance on surface termination and composition.
Bibliography:Electronic supplementary information (ESI) available: Computational details and supporting results. See DOI
https://doi.org/10.1039/d3cc00960b
ObjectType-Article-1
SourceType-Scholarly Journals-1
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content type line 23
ISSN:1359-7345
1364-548X
DOI:10.1039/d3cc00960b