Supporting Information for “Inverse Design and Synthesis of Acac- Coumarin Anchors for Robust TiO2 Sensitization”
نویسندگان
چکیده
Figure S1. Density of states (DOS) for the periodic structures of TiO2 anatase (a), phenyl-acac-TiO2 (b), and 3-acac-pyran-2-one-TiO2 (c), calculated at the extended Hückel level. The filled black lines in (b)-(c) are the projected DOS of the dye chromophores. The blue arrows point to the electronic states with a predominant contribution of HOMO, and the red arrows point to the electronic states with a predominant contribution of LUMO. Here, the DOS of (a)-(c) sampled at γ-point of the periodic systems are consistent with that of (a)-(c) in Figure 9 (of the paper) calculated based on the finite-sized nanostructures.
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