Two-dimensional (2D) organic–inorganic hybrid halide perovskites (OIHPs) have been considered by researchers in the field of solar cells due to their high-temperature stability. In this paper, the electronic and optical properties of single-layer (SL) and multilayer (ML) structures of MAPbX₃ (X = Cl, Br, I and MA = CH₃NH₃) have been studied by density functional theory (DFT) in order to predict its photovoltaic capabilities. The results have shown that SL- and ML-MAPbX₃ have a direct band gap in the range of 1.76–2.70 eV. The calculation of dielectric constants has depicted that the static dielectric constants (SDCs) of SL-MAPbX₃ are smaller than SDCs of ML-MAPbX₃. However, as we expected, the reaction of the structures to in-plane (║) and out-of-plane (┴) polarizations was different; therefore, the SL- and ML-MAPbX₃ (X = Cl, Br, I) were optically anisotropic. In addition, the intensity of the optical absorption spectrum for ML-MAPbX₃ structures is approximately three times higher than that of SL-MAPbX₃ structures. By increasing the radius of halogens (R_Cl<R_Br<R_I), surface area under the absorption curve increases and absorbs more. Furthermore, our results have shown that the electronic and optical behavior of 2D-MAPbX₃ is suitable for photovoltaic applications and makes them useful for OIHP solar cells.