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. 2017 Jun 1;8:15684. doi: 10.1038/ncomms15684

Figure 3. First principles simulations of the 2D/3D interface.

Figure 3

(a) Local density of state (DOS) of the 3D/2D interface and (b) interface structure with the 2D phase contacting the TiO2 surface. (c) Partial DOS summed on the 2D and 3D fragments calculated by including spin-orbit-coupling (SOC, inset) and without it. Notice the favourable alignment of conduction band states for electron injection into the 2D perovskite and possibly further into TiO2.