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Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles
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10.1063/1.3505752
/content/aip/journal/jap/108/10/10.1063/1.3505752
http://aip.metastore.ingenta.com/content/aip/journal/jap/108/10/10.1063/1.3505752

Figures

Image of FIG. 1.
FIG. 1.

Geometry of different types of GaN/AlN superlattices, (a) , (b) , (c) , and (d) . Dark (blue) spheres denote Ga atoms, gray (red) Al atoms, and pale gray spheres N atoms. The dashed lines indicate the two different interfaces, A and B, in the two polar superlattices. The arrows indicate the N atomic displacements after relaxation.

Image of FIG. 2.
FIG. 2.

Lattice constants and for various polar superlattices, (a) and (b) for wz-GaN/AlN(0001), and (c) and (d) for zb- GaN/AlN(111) superlattices.

Image of FIG. 3.
FIG. 3.

Calculated variation in the core-level binding energy for (a) wz-GaN/AlN(0001) and (b) zb-GaN/AlN(111) free-standing (fully relaxed) superlattices.

Image of FIG. 4.
FIG. 4.

Calculated strength of electric fields in the well regions as a function of layer thickness for different strains, namely, free-standing (fully relaxed), the in-plane lattice constant fixed at that of AlN (fix-AlN), and fixed at that of GaN (fix-GaN) of (a) wz-GaN/AlN(0001) and (b) zb-GaN/AlN(111) superlattices.

Image of FIG. 5.
FIG. 5.

The effective total Mulliken charge of different DLs in the wz-GaN/AlN(0001) and zb-GaN/AlN(111) superlattices.

Image of FIG. 6.
FIG. 6.

Total bandstructure (left) and layer-resolved DOS (right) for the superlattice (upper panel) and the superlattice (below panel). Dark (black) represents the orbitals, light (green) the orbitals, and gray the orbitals. The dashed lines indicate the type A or B interface.

Image of FIG. 7.
FIG. 7.

Calculated band gap values as a function of layer thickness, , for different strains, namely, free-standing, fix-AlN, and fix- GaN of (a) wz-(0001) and (b) zb-(111) superlattices.

Image of FIG. 8.
FIG. 8.

Calculated variation in the core-level binding energy in left, wz-(0001), and right, zb-(111) superlattices under different strain growth conditions for different sized superlattices.

Image of FIG. 9.
FIG. 9.

Lattice constants and for various nonpolar superlattices (a) and (b) for zb-(100) and (c) and (d) for zb-(110) superlattices.

Image of FIG. 10.
FIG. 10.

Calculated variation in the core-level binding energy in various (a) zb-(100) superlattices and (b) zb-(110) superlattices.

Image of FIG. 11.
FIG. 11.

Calculated band gap values as a function of layer thickness under different strains. (a) zb-(100) and (b) zb-(110) superlattices.

Image of FIG. 12.
FIG. 12.

Total bandstructure (left) and layer-resolved DOS (right) for the (upper panel) and superlattices (below pabel). Dark (black) represents the orbital, light (green) the orbitals, and gray the orbitals. The dashed lines indicate the interface. Note the difference of atomic orders in direction in these two systems.

Image of FIG. 13.
FIG. 13.

Calculated variation in the core-level binding energy in left, , and right, superlattices under different strain growth conditions.

Tables

Generic image for table
Table I.

Lattice constants , , and ratio, internal parameter, , cohesive energy, , and band gap, , of wz and zinc-blende bulk AlN and GaN.

Generic image for table
Table II.

The first and second nearest neighbor cation-anion distances at the type A and B interfaces in the free-standing GaN/AlN(0001) and GaN/AlN(111) superlattices, units in Å. The atom labels are as those in Fig. 1.

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/content/aip/journal/jap/108/10/10.1063/1.3505752
2010-11-17
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles
http://aip.metastore.ingenta.com/content/aip/journal/jap/108/10/10.1063/1.3505752
10.1063/1.3505752
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