First-principle study on GaN epitaxy on lattice-matched ZrB[sub 2] substrates

Iwata, J.-I.; Shiraishi, K.; Oshiyama, A.
September 2003
Applied Physics Letters;9/29/2003, Vol. 83 Issue 13, p2560
Academic Journal
We theoretically investigate GaN epitaxy on ZrB[sub 2] substrates by clarifying the atomic and electronic structures of GaN/ZrB[sub 2] interfaces by first-principle calculations. Both the GaN epitaxial layer and the ZrB[sub 2] substrate almost maintain the bulk structures when the epitaxial growth begins with the formation of N–Zr bonds. On the other hand, a remarkable zigzag structural change, which seems to deteriorate the lattice-matched nature of ZrB[sub 2] substrates, is found in the interfacial B plane when B–N bonds are formed at the interface. These results indicate that suppression of the B–N bond formation is a key point for the effective use of ZrB[sub 2] as a substrate of GaN. We also estimate the Schottky barrier heights of these interfaces. The calculated p-type Schottky barrier height of the interface which contains three N–Zr bonds is small enough to form ohmic contacts. © 2003 American Institute of Physics.


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