Persistent Luminescence Hole-Type Materials by Design: Transition-Metal-Doped Carbon Allotrope and Carbides

Electron traps play a crucial role in a wide variety of compounds of persistent luminescence (PL) materials. However, little attention has been placed on the hole-trap-type PL materials. In this study, a novel hole-dominated persistent luminescence (PL) mechanism is predicted. The mechanism is validated in the night pearl diamond (NPD): composed of lonsdaleite with ultralong persistent luminescence (PL) (more than 72 h). The computed band structures suggest that the Fe ion dopant in lonsdaleite is responsible for the luminescence of NPD due to the desired defect levels within the band gap for electronic transition. Other possible impurity defects in lonsdaleite, such as K, Ca, Mg, Zn, or Tl dopants, or C vacancy can also serve as the hole-trap centers to enhance the PL. Among other 3d transition-metal-ion dopants considered, Cr and Mn ions are predicted to give rise to PL property. The predicted PL mechanism via transition-metal doping of lonsdaleite offers an exciting opportunity for engineering new PL materials by design.