DFT Study on Y- and Ga-Doped Cs₃ScI₆: Structural, Electronic, and Optical Properties for Optoelectronic Applications

In this work, a complete density functional theory investigation of pristine, Y-doped, and Ga-doped Cs₃ScI₆ is presented, showing that dopant engineering effectively manipulates the band gap, electronic structure, and optical absorption of this compound. The enhanced absorption of visible light and electronic properties show that Y and Ga-doped Cs₃ScI₆ can be considered as promising lead-free perovskite materials for solar cell applications.