Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures
Figure 9
Schematic representation of the model solid approach to compute the valence band-lineup between compounds A and B [42–44]. The band calculations for the bulk materials are combined with a computation of the ab initio potential drop at the A/B interface lineup. The conduction band energy levels are represented schematically but not used in the valence band-lineup computation.
