Structural and electronic properties of ScYN alloys and superlattices

First principles study of scandium nitride and yttrium nitride alloy system: Prospective material for optoelectronics

“…For Sc x Y 1Àx N, the X-point is positioned in between high symmetry line that joins point-C and point-X of the parent compounds. The hypothetical direct energy gap nature of Sc x Y 1Àx N alloy system has also been reported previously by Talbi et al [21]. The electronic energy band gap of the blended alloys experiences trivial enhancement with increase in Y content.…”

First-principles prediction of the structural and electronic properties of GaxY1−xN compounds

“…ScN has a reasonable lattice mismatch with GaN (<2%) and therefore it has been thought to be a good replacement for InN in the combination with GaN as GaN/ScN heterostructures [14] or ScGaN alloys [15] or to combination with AlN as ScAlN alloys [16]. However, recent investigations on Yttrium Nitrides (YN) have shown that the latter has many similarities with ScN [17][18][19], and thus we find it justified to pay a particular attention to the Ga x Y 1Àx N ternary compounds.…”

First principles calculation of structural, electronic and optical properties of (001) and (110) growth axis (InN)/(GaN)n superlattices

“…In the case of SL, a0 is shown in Fig. 1 as a function of the number of monolayers n for all superlattices is calculated as follows [51]:…”

“…In fact, any wavefunction of the SL s at any high symmetry point k SL can be written as a linear combination of the wavefunctions of the bulk constituent materials at specific points k B of the bulk. These points are linked to each other by the following formula: k B = k SL ±(0, 0, 1/(m+n))×2π/a 0 [51]. As the period of the SL s increases along with k, The SL s BZ volume decreases.…”