DFT analysis of the physical properties of direct band gap semiconducting double perovskites A₂BIrCl₆ (A = Cs, Rb; B = Na, K) for solar cells and optoelectronic applications.

ABSTRACT: Double perovskite-based optoelectronic devices are gaining attention due to their unique characteristics, including a simple and stable crystal structure. This study employs density functional theory (DFT) with the full-potential linearized augmented plane-wave (FP-LAPW) method to investigate the structural, electronic, optical, mechanical, and thermodynamic properties of A₂BIrCl₆ (A = Cs, Rb; B = Na, K) double perovskite halides. The primary aim is to assess their potential applicability in optoelectronic devices and renewable energy technologies. The cubic stability of the predicted compounds was confirmed through the Goldsmith tolerance factor, octahedral factor, and a new tolerance factor. Additionally, to confirm their thermodynamic stability, we assessed the for

SUBMITTER: Tarekuzzaman M 

PROVIDER: S-EPMC12035678 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature