Nanocrystal Stability in the π-phase IV-VI Monochalcogenides

A new cubic binary phase was recently discovered in the nanocrystalline IV-VI monochalcogenides tin monosulfide and tin monoselenide. Here, we explored the materials nanocrystal stability and present experimental results which help to elucidate the growth mechanism. The structure and properties of surfaces of the π phase were studied using density functional theory across the monochalcogenide systems including prediction for the Ge-monochalcogenides. The thin film band gaps and the (100) and (111) surface energies of the new phase were calculated and demonstrate properties which may be attractive for a variety of photovoltaic and photosensing applications.