Paraman Mahalaxmi

First-Principles Investigation into Structural and Optoelectronic Properties of Mixed Halide Perovskites CsPbBr3–y X y (X = I, Cl, F; y = 0, 1, 2, 3) Using GGA, mBJ, mBJ + SOC, and HSE Functionals

This study presents a comprehensive density functional theory investigation into the structural, electronic, and optical properties of inorganic halide perovskites with the general formula CsPbBr3–y X y (where X = I, Cl, F; and y = 0, 1, 2, 3). Using the Vienna Ab initio Simulation Package, electronic band structures w...