Chinese Version
Home | About Journal | Editorial Board | Information for Authors | Copyright Transfer Statement | Contact us
First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs2NaBiCl6
Author NameAffiliationE-mail
CHI Ximeng Science of College, Chongqing University of Technology, Chongqing 400052, China  
WEI Jianwei Science of College, Chongqing University of Technology, Chongqing 400052, China redskywei@cqut.edu.cn 
WANG Yunyun Science of College, Chongqing University of Technology, Chongqing 400052, China  
DENG Wenxin Science of College, Chongqing University of Technology, Chongqing 400052, China  
DAI Jiayi Science of College, Chongqing University of Technology, Chongqing 400052, China  
ZHOU Xu Science of College, Chongqing University of Technology, Chongqing 400052, China  
Abstract: The electronic structure and optical properties of Au and I monodoped and co-doped double perovskite Cs2NaBiCl6 were studied using the first-principles method based on density functional theory. The results showed that when Au was mono-doped with Cs2NaBiCl6 by replacing Na at a ratio of 0.25, the band gap of the doped structure decreased significantly, reaching a minimum of 1.86 eV. The band gap of the single-doped structure decreased with increased doping concentration. Compared to the pre-doping state, the absorption spectra of various concentrations of Au and I monodoped structures exhibited a redshift. The co-doping of Au and I resulted in a reduced band gap. Among them, when Au and I were uniformly adjacent to each other in the Cs2NaBiCl6 crystal, the band gap of the co-doped structure was the smallest, the light absorption capacity in the visible light region of 400-700 nm was the strongest, and the utilization rate of visible light was the highest.
Keywords: double perovskite  Cs2NaBiCl6  first principle  doping  optical property
Hits:  173
Download times:  92
CHI Ximeng,WEI Jianwei,WANG Yunyun,DENG Wenxin,DAI Jiayi,ZHOU Xu.First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs2NaBiCl6[J].Chinese Journal of Inorganic Chemistry,2025,41(7):1371-1379.
View Full Text  View/Add Comment  Download reader
Chinese Journal of Inorganic Chemistry