Muhammad Faisal Amin

Abstract The current first-principles density functional theory (DFT) study explores how anionic affects substitution structural, electronic, thermodynamic, mechanical, and optical features of lead-free halide-based double perovskite K2ScLiX6 (X = F, Cl). Both materials are crystallized in a stable cubic structure that has lattice constants of 8.29 Å (X = F) (and 10.13 Å (X = Cl), both confirmed by tolerance factors of 0.97 and 0.93 and negative formation energies.

Conflict of Interest The authors declare no conflict of interest. Supporting Information Filename Description chem202501351-sup-0001-SuppMat.docx1.3 MB Supporting Information References 1, , Nature 1991, 335, 737. 2, Nature 2001, 414, 338. 3, , , , , , Chem. Commun. 2015, 51, 15894. 4, , , , , Adv. Energy Mater. 2020, 10, 2000124. 5, , , , Renewable Sustainable Energy Rev. 2017, 68, 234. 6, , , , , Phys. Chem. Chem. Phys. 2011, 13, 6637. 7, , , , , , , , , , J. Am. Chem. Soc. 2008, 130, 17874. 8, , , , , , , , , J.