Theoretical Study on Electronic Structure of Bathocuproine: Renormalization of the Band Gap in the Crystalline State and the Large Exciton Binding Energy
Using the DFT-GW-BSE method, we analyze how the electronic band gap, optical absorption spectrum and exciton binding energy of the MoS2 monolayer are influenced by NO and C3H3N3 molecules and S-defects.
Theoretical study on the electronic structure of small FemAln(m+n=6) clusters has been carried out at the BPW91 level, and the electronic structures, binding energy and vertical ionization potential of clusters were evaluated. For the stable clusters, the iron atoms gather together and form a maximum of Fe-Fe bonds, and the aluminum atoms locate around Fe core with a maximum of Fe-Al bonds. The binding energy and vertical ionization potential show that the Fe5Al, Fe4Al2 and Fe3Al3 clusters have higher stability, which results provide insight into the properties of iron-aluminides can be obtained from a finite size cluster model.
Two dimensional (2D) perovskites have a large exciton binding energy due to the structure of the quantum confinement, which produces a faster radiative recombination, so it is a promising potential...
Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based Bulk Heterojunction Solar Cells