Interfaces between Pb-Free Double Perovskite Cs2NaBiI6 and MXenes Sc2CO2 and Sc2C(OH)2
KAUST DepartmentMaterial Science and Engineering Program
Physical Science and Engineering (PSE) Division
Embargo End Date2023-01-19
Permanent link to this recordhttp://hdl.handle.net/10754/675060
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AbstractFirst-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.
CitationAlbar, A., & Schwingenschlögl, U. (2022). Interfaces between Pb-Free Double Perovskite Cs2NaBiI6 and MXenes Sc2CO2 and Sc2C(OH)2. The Journal of Physical Chemistry Letters, 851–856. doi:10.1021/acs.jpclett.1c03932
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PublisherAmerican Chemical Society (ACS)