Surface Charge Transfer Doping via Transition Metal Oxides for Efficient p-Type Doping of II–VI Nanostructures

Wide band gap II–VI nanostructures are important building blocks for new-generation electronic and optoelectronic devices. However, the difficulty of realizing p-type conductivity in these materials via conventional doping methods has severely handicapped the fabrication of p–n homojunctions and complementary circuits, which are the fundamental components for high-performance devices. Herein, by using first-principles density functional theory calculations, we demonstrated a simple yet efficient way to achieve controlled p-type doping on II–VI nanostructures via surface charge transfer doping (SCTD) using high work function transition metal oxides such as MoO3, WO3, CrO3, and V2O5 as dopants. Our calculations revealed that these oxides were capable of drawing electrons from II–VI nanostructures, leading to accumulation of positive charges (holes injection) in the II–VI nanostructures. As a result, Fermi levels of the II–VI nanostructures were shifted toward the valence band regions after surface modificat...