Taming Defects in Halide Perovskites—Insights from Atomistic and Molecular Simulations

Like any other semiconductors, the defects in halide perovskites determine the performance and long-term stability of the resulting optoelectronic devices. Understanding the electronic properties and chemical stability and their interplay are paramount. In this talk, I will present our recent findings on these aspects using atomistic simulations from Density Functional Theory and reactive Molecular Dynamics. By determining the electronic and dynamical properties of several defects, we identify the harmful ones which lead to either recombination losses or chemical degradations. I will also show several strategies to mitigate and passivate these defects. These include engineering compositions of perovskite absorbers/emitters and interfaces in the devices, applying additives and optimizing growth conditions, etc.. The atomistic insights provide a basis for further improving the performance and stability of perovskite devices by optimizing the interplay of these factors.