The performance of dye-sensitized solar cells is tightly linked to the relative energy level alignment of its constituents. In this paper the electronic properties of a model of dye-sensitized solar cell are studied by accurate first-principle calculations taking into account many-body effects beyond density-functional theory. The cell model includes one layer of co-adsorbed solvent (water or acetonitrile) molecules. Solvent molecules induce an upwards energy shift in the TiO2 bands; such a shift is larger in the case of acetonitrile. The accurate determination of the energy levels allows the theoretical estimation of the maximum attainable open circuit voltage (Voc).
Carla Verdi, Edoardo Mosconi, Filippo De Angelis, MARSILI, M., UMARI, P. (2014). Alignment of energy levels in dye/semiconductor interfaces by GW calculations: Effects due to coadsorption of solvent molecules. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 90, 1554101-1554107 [10.1103/PhysRevB.90.155410].
Alignment of energy levels in dye/semiconductor interfaces by GW calculations: Effects due to coadsorption of solvent molecules
MARSILI, MARGHERITA;
2014
Abstract
The performance of dye-sensitized solar cells is tightly linked to the relative energy level alignment of its constituents. In this paper the electronic properties of a model of dye-sensitized solar cell are studied by accurate first-principle calculations taking into account many-body effects beyond density-functional theory. The cell model includes one layer of co-adsorbed solvent (water or acetonitrile) molecules. Solvent molecules induce an upwards energy shift in the TiO2 bands; such a shift is larger in the case of acetonitrile. The accurate determination of the energy levels allows the theoretical estimation of the maximum attainable open circuit voltage (Voc).I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
