First-Principles Survey of Acceptor Dopants for p-Type Cesium Lead Bromide

All-inorganic lead halide perovskites such as cesium lead bromide (CsPbBr3) are high-performance light emitters with applications in lighting, displays, and quantum information. However, it has proven difficult to achieve high p-type carrier concentrations in these materials. In this work, a wide variety of possible acceptor dopants are evaluated using first-principles calculations. Connecting the results with previous work on native defects, we show that p-type doping is difficult because of two related effects: the moderately high formation energies of acceptor impurities and compensation from native defects, particularly lead–cesium antisites and bromine interstitials. Sodium and silver are identified as the most promising dopants for overcoming these challenges, and optimum chemical potential conditions for acceptor doping are identified.