Trends for Acceptor Dopants in Lead Halide Perovskites
John L. Lyons, Michael W. Swift
Abstract
Lead halide perovskites such as methylammonium lead iodide are attractive solar cell materials, and others such as cesium lead bromide are expected to be high-performing optoelectronic materials with potential applications including lighting, displays, and quantum information. All of these applications will benefit from having fully controlled electrical conductivity, but it has proven difficult to achieve high hole concentrations in these materials via impurity doping. In this work, possible acceptor dopants for the halide perovskites (including Ag, Na, and Cu) are evaluated using first-principles calculations based on a hybrid functional with spin–orbit coupling. We assess which dopants can act as shallow acceptors on the proper substitutional site, whether other configurations of these impurities cause self-compensation, and whether native defects might ultimately compensate p-type doping attempts. Among the dopants considered, sodium is consistently the most promising acceptor for achieving p-type conductivity in halide perovskites.