Ab Initio Time-Domain Study of Charge Relaxation and Recombination in N-Doped Cu₂O

Cu2O isa good photoelectric material withexcellentperformance, and its crystal structure, electronic structure, andoptical properties have been extensively studied. To further illustratethe charge distribution and the carrier transport in this system,the e-h recombination dynamics was studied. It is found thatN doping induced a shallower impurity band above the VBM, leadingto significant charge localization around the impurity atom. NAMDsimulation reveals that the N doping system possesses a longer e-hnonradiative recombination time scale. Therefore, we demonstrate thatthe formation of the impurity band and charge localization play anessential role in suppressing e-h recombination in N dopingsystems. This work is conducive for understanding the carrier transportmechanism in N-doped Cu2O.