Ab Initio Investigation of High Performance P-Type Semiconductor PdO

P-type oxide semiconductors are critical for enabling complementary logic and low-power device architectures in advanced electronics. However, their development has lagged behind n-type counterparts due to intrinsic material limitations: low hole concentration, high effective mass, and poor mobility. Palladium oxide (PdO) has emerged as a promising model system for p-type oxide semiconductors due to its ability to intrinsically support high hole concentrations and relatively high hole mobilities. In this work, we explore the transport and defect mechanisms of PdO using density functional theory (DFT) simulations. We examine the valence band structure, doping mechanisms, and dominant point defects (acceptor levels) and their impact on mobility to provide clarity to experimental efforts of film growth. The insights gained from this study can be used to guide the design of new emerging p-type semiconducting oxides.