Abstract
Structural and electronic properties of ternary alloys of ScN, YN, LaN, and LuN semiconductors have been investigated within the density functional theory. Fully relativistic band structures were obtained with the modified Becke-Johnson approach. Although the lattice parameters of solid solutions of rare-earth elements nitrides exhibit a linear Vegard’s law behavior, the dependences of band gaps on alloys compositions are strongly nonlinear, i.e., substantial band gap bowings are predicted for systems studied. Such strong band gap bowings were not found in any group III nitrides. The Sc/Y/Lu-based materials are indirect band gap (Γ–X) semiconductors. The ternary REN alloys containing La exhibit mainly direct type of band gaps (X–X), which may be completely closed in some Sc1−xLaxN systems. The findings presented in this work suggest that strong band gap bowings in ternary solid solutions of REN semiconductors may enable obtaining band gaps lower than 0.6 eV being characteristic for LaN, which are unavailable in group III nitride materials.
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