The electronic band structures of , and alloys

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

“…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.…”

“…The VCA usually leads to qualitative explanations of most of the features in the bandgap bowing of alloys. Unfortunately, in systems where large atomic relaxations and reconstructions take place, the VCA vastly underestimates the bandgap bowing [10,14].…”

First principles study of structural, optical, and electronic properties of zinc mercury chalcogenides

“…alloys were patterned at selected compositions (x ¼0.25, 0.50, 0.75) using the construction of eight atoms supercell, used by Agrawal et al [21]. Many researchers have used this method to investigate various properties of alloys [22][23][24]. As a prototype, the atomic positions of Zn 1À x Hg x Te are given in Table 1.…”

First-principles calculations of structural, electronic and thermal properties of Zn1−x MgxS ternary alloys

“…For the structures considered, the structural optimization by minimizing the total energy with respect to the cell parameters and the atomic positions was performed. The idea of constructing an alloy by taking a large unit cell (cubic eight atoms) and repeating it three dimensionally for the calculation of the electronic structure of alloys used by Agrawal et al [22] has been adopted recently by many researchers to investigate properties of alloys [23][24][25]. For the compositions = 0 25 and 0 75 the simplest structure is an eight-atom simple cubic cell (luzonite): the anions with the lower concentration form a regular simple cubic lattice, but for the composition = 0 5, the atoms of the same layer are identical.…”