Ponniah Vajeeston

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

Abstract 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–yXy (where X = I, Cl, F; and y = 0, 1, 2, 3). Using the Vienna Ab initio S...