First-principles calculations to investigate the effect of Van der Waals interactions on the crystal and electronic structures of tin-based 0D hybrid perovskites

• Main Authors: Ferjani, Hela, Ben Smida, Youssef, Al-Douri, Yarub
• Format: Article
• Published: MDPI 2022
• Subjects: QD Chemistry
• Online Access: http://eprints.um.edu.my/40844/

The electronic structures of four tin-based 0D hybrid perovskites ((NH3(CH2)(2)C6H5)(2)SnCl6], (C6H10N2)SnCl6], (C9H14N)(2)SnCl6], and (C8H12N)(2)SnCl6]) were determined by the DFT method employing the pseudopotential plane wave as implemented in the CASTEP code, and the first transition in each com...