First-principles calculations to investigate structural, electronic, optical, elastic, mechanical and phonon properties of novel Q 3 GaBr 6 (Q = Na and K) for next-generation lead-free solar cells

in the visible region), low reflectivity, strong dielectric response, and pronounced UV absorption, indicating suitability for broadband optoelectronics. Mechanical and phonon analyses further confirm mechanical stability, moderate stiffness, and absence of imaginary phonon modes, while AIMD simulations validate excellent thermal robustness at elevated temperatures. Incorporating DFT-extracted parameters into SCAPS-1D device modeling demonstrates promising photovoltaic performance, with efficiency, current density, and fill factor strongly influenced by absorber thickness, defect density, and doping concentration. Under ideal simulated conditions, the device shows a theoretical upper-limit efficiency of 22.21%. The proposed DFT-SCAPS integrated approach provides an efficient and computationally economical route to screen and optimize lead-free perovskite absorbers, significantly reducing experimental trial-and-error while enabling accurate prediction of photovoltaic performance.