First-principles investigation of wide-gap quaternary alloys Zn1−xMgxSyTe1−y

Absence of the bowing character in the common-anion II–VI ternary alloys

“…Similar bowing and linear behaviors were also reported in the experimental work of Seong et al [6] on the common-cation and common-anion II-VI ZnTe-based alloys. These behaviors were again corroborated in the theoretical simulations of El-Haj Hassan et al [7,8] using the density-functional theory (DFT) and Charifi and coworkers [26] using the linearized-augmented plane wave (LAPW) method. Nonetheless, the origins of bandgap bowing or the reasons for its absence remain as open questions.…”

“…In general, one can classify the alloys into three main classes: (i) those which possess a bowing character such as the common-cation CdSe x Te 1−x and ZnSe x Te 1−x alloys [3][4][5][6][7][8]; (ii) those which possess almost a linear variation of bandgap energy versus composition such as the common-anion Cd 1−x Zn x Se and Cd 1−x Zn x Te alloys [6][7][8][9]; (iii) Those which neither have the bowing nor the linear behaviors, such as, the metallization observed in the highly lattice mismatched nitride IIIV 1−x N x alloys [10][11][12][13][14], the negative bowing behavior seen in the alloys of In x Ga 1−x As [15] and GaSb x As 1−x [16], and the anomalous behavior in lead chalcogenides [17] where the direct gap is measured to be at the L point of the Brillouin zone. Nevertheless, despite decades of extensive studies, there is no commonly accepted explanation for the different characters of bandgap variation as a function of alloy composition.…”

Ab initio study of structural, dielectric, and dynamical properties of zinc-blende ZnX (X=O, S, Se, Te)

“…From a theoretical point of view, there have been many empirical and ab initio calculations of the structural, electronic, optical and dynamical properties for ZnX compound [6][7][8][9][10][11][12][13][14][15]. Agrawal et al [6] used the ab initio method for calculating the electronic, structural, and dynamical properties of Zn-based semiconductors.…”

“…Walter et al [10] tight binding linear muffin tin orbital (TB-LMTO) method to study the electronic and structural properties of zinc chalcogenides ZnX (X = S, Se, Te). El Haj Hassan and Akbarzadeh [13] investigated the structural and electronic properties of (Zn, Mg) (S, Te) solid solutions using the full-potential linearized-augmented plane-wave (FLAPW) method within density-functional theory. Khenata et al [14] used the full-potential linearized-augmented plane-wave plus local orbital (FLAPW + LO) method to calculate the elastic, electronic and optical properties of ZnS, ZnSe and ZnTe under pressure.…”