Interfaces between Pb-Free Double Perovskite Cs2NaBiI6 and MXenes Sc2CO2 and Sc2C(OH)2

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First-principles calculations are used to explore the electronic properties of the interfaces between the Pb-free double perovskite Cs2NaBiI6 and the MXenes Sc2CO2 and Sc2C(OH)2. The effect of the termination group on the stability, ionization potential, electron affinity, and band alignment is investigated. We find a type II band alignment at the Cs2NaBiI6/Sc2CO2 interface, which permits charge transfer, and a type III band alignment at the Cs2NaBiI6/Sc2C(OH)2 interface, which results in electron–hole recombination. Sc2CO2 turns out to be highly promising for solar cell applications due to an almost ideal ionization potential difference to Cs2NaBiI6.
Original languageEnglish (US)
Pages (from-to)851-856
Number of pages6
JournalThe Journal of Physical Chemistry Letters
Issue number3
StatePublished - Jan 19 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-12-12
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

ASJC Scopus subject areas

  • General Materials Science


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