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 [1], a wide variety of possible acceptor dopants are evaluated using first-principles calculations. Connecting the results with previous work on native defects [2], 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.