Iron pyrite nanocubes: size and shape considerations for photovoltaic application.

Multiple lines of recent research indicate that iron pyrite (FeS(2)) requires a {100}-terminated crystal morphology in order to maintain semiconducting properties. Additionally, the large absorption coefficient of pyrite allows for the near complete absorption of above band gap radiation in <50 nm layers. However, to our knowledge <50 nm pyrite nanocubes have yet to be isolated. Herein, we demonstrate the synthesis of ~37 nm phase pure pyrite nanocubes by manipulating the sulfur chemical potential and ligand environment of the system. Ultraviolet-visible (UV-vis) absorption spectroscopy gives a signal of resonant light scattering indicating strong electronic coupling between nanocubes, which may allow for nanocube films with superior electron mobility. The absorption spectroscopies of cubic and irregular nanocrystals are contrasted and compared with recent theoretical work in order to investigate the effect of shape on electronic properties. Specifically, nanocubes have been found to have absorption characteristics closer to theory as compared to irregular nanocrystals, especially for UV radiation: 250-350 nm. Pyrite nanocubes display an indirect band gap at ~1.1 eV in addition to two direct transitions at ~1.9 and ~3.0 eV, correlating well to theoretical values.