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

Jianfeng Su; Jiao Zhang; Yajie Wang; Changqing Wang; Qiang Niu; Ruirui Sun; Weiying Zhang

doi:10.1021/acsomega.3c03916

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

ACS Omega. 2023 Jul 27;8(31):28846-28850. doi: 10.1021/acsomega.3c03916. eCollection 2023 Aug 8.

Authors

Jianfeng Su¹, Jiao Zhang¹, Yajie Wang¹, Changqing Wang¹, Qiang Niu¹, Ruirui Sun¹, Weiying Zhang²

Affiliations

¹ Department of Mathematics and Physics, Luoyang Institute of Science and Technology, Luoyang 471023, China.
² School of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022, China.

Abstract

Cu₂O 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 Cu₂O.