Computational study of intrinsic defects in 2D hybrid perovskite phenethylammonium lead iodide

2D hybrid organic-inorganic perovskites (HOIPs) are exciting semiconductors for optoelectronic device applications due to their high measure of structural tunability. Electronic doping of HOIPs is an essential technique to control carrier concentrations in semiconductors. Conversely, intrinsic defects can adversely affect electronic doping efficiencies, e.g., by acting as carrier traps. We here present a systematic study of intrinsic point defects in phenethylammonium lead iodide (PEA₂PbI₄), both in isolation and as combined defects. Hybrid density functional theory (DFT) is used to calculate energy band structure calculations including spin-orbit coupling, as well as charge transfer between different prospective point defects, both intrinsic and in combination with Bi as a prototypical extrinsic dopant.