A Complicated Route from Disorder to Order in Antimony-Tellurium Binary Phase Change Materials.

The disorder-to-order (crystallization) process in phase-change materials determines the speed and storage polymorphism of phase-change memory devices. Only by clarifying the fine-structure variation can the devices be insightfully designed, and encode and store information. As essential phase-change parent materials, the crystallized Sb-Te binary system is generally considered to have the cationic/anionic site occupied by Sb/Te atoms.

Band Gap Engineering in Ultimately Thin Slabs of CdTe with Different Layer Stackings.

Ultrathin solid slabs often have properties different from those of the bulk phase. This effect can be observed both in traditional three-dimensional materials and in van der Waals (vdW) solids in the few monolayer limit. In the present work, the band gap variation of the CdTe slabs, induced by their thickness, was studied by the density functional theory (DFT) method for the sphalerite (zinc-blende) phase and for the recently proposed inverted phase.

Lone-Pair-Enabled Polymorphism and Photostructural Changes in Chalcogenide Glasses.

S- and Se-based chalcogenide glasses are intrinsically metastable and exhibit a number of photo-induced effects unique to this class of materials, reversible photostructural changes and photo-induced anisotropy being major examples. These effects are usually interpreted in terms of the formation of valence alternation pairs and 'wrong' bonds. In this work, using density functional theory simulations, we demonstrate for the case example of As2S3 that a strong decrease in the optical band gap can be achieved if a polymorphic transformation of the local structure from orpiment to that of tetradymite takes place.

Amorphous AsS Doped with Transition Metals: An Study of Electronic Structure and Magnetic Properties.

Crystalline transition-metal chalcogenides are the focus of solid state research. At the same time, very little is known about amorphous chalcogenides doped with transition metals. To close this gap, we have studied, using first principle simulations, the effect of doping the typical chalcogenide glass AsS with transition metals (Mo, W and V).