+U作者Author: wmy 时间: 2024-9-3 16:11
在一篇文献中看到了这个解释：
1. 计算下紫外光谱，看和实验拟合得到的差别。如果差别不大，可以用以下解释。https://www.nature.com/articles/s41467-023-41560-8#citeas
For a deeper understanding of the electronic structure, the density of electronic states (DOS) is
calculated by DFT. However, the calculated electronic band gap is very narrow (0.11 eV) and
contrary to the result acquired from the Tauc plot (Supplementary Fig. 25a). This inconsistency
might result from a forbidden transition of photons and could be understood through the optical
absorption coefficient. The calculated optical absorption band gap (1.67 eV) is consistent with the
experimental value and no near-infrared absorption is observed, which indicates that the calculated
electronic band gap of 0.11 eV is forbidden. According to the charge density plots, the electrons
excited by optical absorption are transferred from O and N ions to neighboring C ions.