Promising sensitizers for dye sensitized solar cells: A comparison of Ru(II) with other earth's scarce and abundant metal polypyridine complexes

摘要

There has recently been a growing interest in dye sensitized solar cells (DSSCs) based on ruthenium metal, but due to the scarcity and high price of ruthenium, design of better and cheaper light adsorbent dyes based on more abundant metal ions is one of the key issues for future development of the DSSCs. Using density functional theory (DFT) and time-dependent DFT we have studied the properties of new and abundant metal ion-based polypyridyl dyes for p-type DSSCs and compared with ruthenium and other scarce metal ions. Molecular geometries, electronic structures, and optical absorption spectra have been calculated using an implicit solvent corresponding to acetonitrile. The calculated fair light harvesting efficiency, high hole injection efficiency and Gibbs free energy for the hole injection and longer excited state lifetime (important for reflecting the efficiency of solar cells) for the new abundant metal ions (V3+ and Cr2+) based dyes could provide promising sensitizers for efficient next generation DSSC's for p-SC.