In-plane commensurate GaN/AlN junctions: single-layer composite structures, single and multiple quantum wells and quantum dots

Abstract

In-plane composite structures constructed of the stripes or core/shells of single-layer GaN and AlN, which are joined commensurately, display a diversity of electronic properties that can be tuned by the size of their constituents. In heterostructures, the dimensionality of the electrons changes from two dimensional (2D) to one dimensional (1D) upon their confinements in wide constituent stripes, leading to the type-I band alignment and hence multiple quantum well structure in the direct space. The δ doping of one wide stripe by another narrow stripe results in local narrowing or widening of the band gap. A single quantum well structure is acquired from the finite-size AlN-GaN-AlN junctions. In a patterned array of GaN/AlN core/shells, the dimensionality of the electronic states is reduced from two dimensional to zero dimensional, forming multiple quantum dots in large GaN cores, while 2D electrons propagate in multiply connected AlN shell as if they are in a supercrystal. A consistent and detailed discussion of the effects of confinement in momentum and direct spaces is provided. As a result of confinement, the variation of the band gap in the direct space is found to be rather different from the edges of the conduction and valence bands inferred from the band edges of constituent 2D single-layer GaN and AlN. Even if all the results in this study pertain to the free-standing single-layer composite structures, the effects of the different substrates over which these composites can grow are examined in detail. This study unveils the potential of composite structures in designing novel nanomaterials. These predictions are obtained from first-principles calculations based on density functional theory on 2D GaN and AlN compound semiconductors which were synthesized recently.