Development of a computational chemistry scheme for testing the utility of synthetic bacteriochlorin in dye-sensitized solar cells

Abstract

A computational chemistry scheme, based on density functional theory, was developed for in silico testing of a few bacteriochlorin properties relevant to dye-sensitized solar cells. These properties included electronic excitation wavelengths, molecular orbital energy levels, and oscillator strengths among others. Comparisons were made among four species, using computational proxies for electron injection quantum yield and photo-induced current production. The proxy measures for current production (frontier orbital energy level and short circuit current) made consistent, though qualitative, predictions about the ranking of the four dyes. The proxy measures for electron injection quantum yield (change in planar dipole moment and density of states) made less categorical predictions about the ranking. Overall, the scheme singled out one dye as the worst, but made no conclusive predictions about the relative ranking of the other three. There was insufficient data for comparison of the ranking predictions with experiment.