Materials Modelling of π‐Phase Monochalcogenides. Issue 8 (15th November 2019)

• Record Type: Journal Article
• Authors: Segev, Elad; Argaman, Uri; Makov, Guy
• Is Part Of: Israel journal of chemistry. Volume 60:Issue 8/9(2020)
• Page Start: 876
• Page End: 887
• Publication Date: 2019-11-15
• Subjects: Density functional theory -- nanoparticles -- monochalcogenides -- surface energy; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/ijch.201900094
• Languages: English
• ISSNs: 0021-2148

Abstract

Abstract: 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. Abstract :