First-Principles Study of Cubic B_xIn_1-xN Ternary Alloys

Abstract

We present first principles calculations of the structural and electronic properties of zinc blende BN, InN and their ternary alloy B x In 1−x N for concentrations x = 0.25, 0.5, 0.75. The computational method used is based on the full potential linearized augmented plane wave. The exchange and correlation energy is described in the local density approximation and generalized gradient approximation. We have studied the structural and electronic properties. First, the lattice constants a 0 , bulk modulus B, pressure derivative B for zinc blende BN, InN, and B x In 1−x N solid solutions were carried out. Thereafter, the band gap energies and the densities of states of binary compounds and the ternary alloy B x In 1−x N were investigated. Results obtained and compared with available experimental and theoretical values show a reasonable agreement.

Electronic and Optical Properties of Zinc-BlendeB x Ga 1−x N and Al x Ga 1−x N Ternary Alloys ByAlchemical Mixing of Pseudopotentials

“…The value of band gaps obtained for z − GaN and z − BN are in good agreement with other theoretical work[37][48], but underestimated by 1.6±0.3eV when compared with experimental work[53][54]. This underestimation is due to GGA that fails to account for quasiparticle self-energy and makes it not sufficiently flexible to reproduce exchange-correlation energy and its charge derivative[35]. The direct band gaps occur at Γ − Γ points and indirect bandgap occurs at Γ − X points, these are also features of binary nitrides of group III-V semiconductors.The band gaps of z − B x Ga 1−x N is good agreement with previous theoretical work[36].…”

First principle study of structural and electronic properties of cubic quaternary BxGa1−xAs1−yNy alloys

“…The variation of the lattice constant of the quaternary alloys versus boron composition x and nitride composition y is depicted in [13]. b Ref.…”

“…The ternary alloys based on boron and nitride compounds such as the BGaN [6][7][8], BGaAs [9][10], BAlN [11], BNAs [12], BInN [13], GaAsN [14] InGaN, InAlN, GaAlN [15] are the most studied alloys using various calculation methods based on the density functional theory (DFT). To the best of our knowledge, there are no theoretical reports on the structural and electronic properties of the quaternary B x Ga 1 À x As 1 À y N y alloys.…”