Drift-diffusion model is an indispensable modeling tool to understand the carrier dynamics (transport, recombination, and collection) and simulate practical-efficiency of solar cells (SCs) through taking into account various carrier recombination losses existing in multilayered device structures. Exploring the way to predict and approach the SC efficiency limit by using the drift-diffusion model will enable us to gain more physical insights and design guidelines for emerging photovoltaics, particularly perovskite solar cells. Our work finds out that two procedures are the prerequisites for predicting and approaching the SC efficiency limit. Firstly, the intrinsic radiative recombination needs to be corrected after adopting optical designs which will significantly affect the open-circuit voltage at its Shockley–Queisser limit. Through considering detailed balance between emission and absorption of semiconductor materials at the thermal equilibrium, and the Boltzmann statistics at the non-equilibrium, we offer a different approach to derive the accurate expression of intrinsic radiative recombination with the optical corrections for semiconductor materials. The new expression captures light trapping of the absorbed photons and angular restriction of the emitted photons simultaneously, which are ignored in the traditional Roosbroeck-Shockley expression. Secondly, the contact characteristics of the electrodes need to be carefully engineered to eliminate the charge accumulation and surface recombination at the electrodes. The selective contact or blocking layer incorporated nonselective contact that inhibits the surface recombination at the electrode is another important prerequisite. With the two procedures, the accurate prediction of efficiency limit and precise evaluation of efficiency degradation for perovskite solar cells are attainable by the drift-diffusion model. Our work is fundamentally and practically important to mathematical modeling and physical understanding of solar cells .
 X. Ren, Z.S. Wang, W.E.I. Sha*, W.C.H. Choy*, ACS Photonics, 2017, 4 (4), pp 934–942