Materials Modelling of π-Phase Monochalcogenides

The π-phase monochalcogenides are a recently discovered new family of cubic semiconductors with band gaps in the infrared. Unusually, they consist of a low-symmetry, non-centrosymmetric 64 atom simple cubic unit cell and thus may be expected to present exceptional physical properties. Furthermore, they have been obtained only in nanometric form, which raises questions concerning their thermodynamic stability. In a series of studies over the last three years, the authors and others have attempted to unravel the nature and properties of this family of materials through ab-initio materials modelling. An integrated overview of these works is presented here.