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Updated: Oct 6, 2025
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Published on: March 19, 2017
Interfaces between Pb-Free Double Perovskite Cs2NaBiI6 and MXenes Sc2CO2 and Sc2C(OH)2
Arwa Albar1, Udo Schwingenschlögl2
1Physics Department, Faculty of Science, University of Jeddah, P.O. Box 80327, Jeddah 21589, Saudi Arabia.
Abstract:
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.
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