Materials Modelling of π-Phase Monochalcogenides

Elad Segev, Uri Argaman, Guy Makov

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Pages (from-to)876-887
Number of pages12
JournalIsrael Journal of Chemistry
Issue number8-9
StatePublished - 1 Aug 2020


  • Density functional theory
  • monochalcogenides
  • nanoparticles
  • surface energy

All Science Journal Classification (ASJC) codes

  • Chemistry(all)


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