Ab Initio Time-Domain Study of Charge Relaxation and Recombination in N-Doped Cu(2)O

[Image: see text] Cu(2)O is a good photoelectric material with excellent performance, and its crystal structure, electronic structure, and optical properties have been extensively studied. To further illustrate the charge distribution and the carrier transport in this system, the e–h recombination dynamics was studied. It is found that N doping induced a shallower impurity band above the VBM, leading to significant charge localization around the impurity atom. NAMD simulation reveals that the N doping system possesses a longer e–h nonradiative recombination time scale. Therefore, we demonstrate that the formation of the impurity band and charge localization play an essential role in suppressing e–h recombination in N doping systems. This work is conducive for understanding the carrier transport mechanism in N-doped Cu(2)O.