Exploring the optical enhancement in tetragonal perovskite materials via metal doping: insights from density functional theory and SCAPS

Abstract

Metal doping is one effective way to improve the optoelectronic characteristics of hybrid perovskite compounds. We examine the influence of copper (Cu), silver (Ag), and gold (Au) doping on the photovoltaic and optical properties of the room temperature stable tetragonal phase of methylammonium lead iodide (MAPbI3). Density functional theory (DFT) computations were used to calculate the electronic structure and optical absorption properties of undoped and doped MAPbI3 systems. It is observed from the results that Au and Cu doping could greatly improve the absorption in the 550 to 900 nm wavelength range by 7.77% and 21.13%, respectively. Doping with Ag causes absorption to decrease by 6.47%. To evaluate the device-level performance, DFT absorption profiles were integrated into SCAPS-1D simulations. The Au-doped MAPbI3 showed the best predicted power conversion efficiency (PCE) of 19.12% via a short-circuit current density (Jsc) of 68.20 mA/cm2. Cu-doped devices realized balanced performance at 14.91% PCE, whereas Ag doping resulted in the lowest efficiency at 13.80%, caused by decreased light absorption and enhanced series resistance. These findings identify the potential of noble metal doping, particularly with Au and Cu, to improve the photovoltaic efficiency of MAPbI3-based solar cells. Theoretical predictions are made as a roadmap for future experimental validation. Constraints due to the omission of spin–orbit coupling and the idealized nature of SCAPS simulations are considered, and directions for future research are indicated.