First-principles investigations on the feasibility of the GQD-PEB/PUB nanocomposites as the sensitizer of DSSC

Abstract

The feasibility of nanocomposites of phycourobilin (PUB) and phycoerythrobilin (PEB) with graphene quantum dot (GQD) as a dye-sensitized solar cell (DSSC) sensitizer is studied based on the first-principles density functional theory including solvent effect. We construct and optimize the geometrical configurations for the nanocomposites of GQD-PEB/PUB and confirm the stability by the vibrational frequency and formation energy. The results of electronic properties show that the GQD2-PEB nanocomposite could be a favorable candidate for the sensitizer of DSSC due to its apparent spatial charge separation, suitable energies of frontier orbital, and enhanced absorption coefficient in the large solar irradiance region.