A new cubic prototype structure in the IV–VI monochalcogenide system: a DFT study

Materials Modelling of π‐Phase Monochalcogenides

“…The atomic positions were shown to vary only slightly upon a change of the chalcogenide, thus implying that the π structure is a new prototype in the IV-VI system. It was also demonstrated [5] that the π-phase can be viewed as a distorted rock-salt structure, similar to the well-known orthorhombic polymorph of these materials.…”

“…It should be noted that each tetrahedron is comprised of one atom with 3-fold symmetry and three atoms with 1-fold symmetry, as detailed in Table 1 in the supporting information of ref. [5]. The notation identifying the tetrahedra is derived from this symmetry-based division.…”

“…These operations are summarized in Tables VI-XI in the supporting information of ref. [5] for all the materials studied.…”

“…Materials modelling of the recently discovered cubic monochalcogenides, [1] also known as π-phase semiconductors, is a subject of extensive study worldwide in recent years. [2,3,4,5,6] The conventional stable phase for this group of materials is the layered orthorhombic structure with 8 atoms per unit cell with the space group Pnma, see Figure 1. Ever since the discovery of this novel cubic phase in tin monosulfide in 2015 by Rabkin et al [1] it has challenged our imagination to explore how and why such a low symmetry cubic phase consisting of 64 atoms in the unit cell is formed and what are its properties.…”

A Dimeric NHC–Silicon Monotelluride: Synthesis, Isomerization, and Reactivity

“…[3] It seems that the isolation of SiTei nt he form of monomeric molecule or bulk solid is af ormidable synthetic challenge.H owever,r ecent theoretical studies showed that the solid state SiTec ould be synthetically accessible. [4] This aroused our interest in exploring amethodology to synthesize SiTe.…”