Effective approach for accurately calculating individual energy of polar heterojunction interfaces
Authors:
- 6 September 2016
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 94 (11) , 115302
Abstract
We propose a direct approach for calculating individual energy of polar semiconductor interfaces using density functional theory calculations. This approach is applied to polar interfaces between group-III nitrides (AlN and GaN) and SiC and clarifies the interplay of chemical bonding and charge neutrality at the interface, which is crucial for the stability and polarity of group-III nitrides on SiC substrates. The ideal interface is stabilized among various atomic arrangements over the wide range of the chemical potential on Si-face SiC, whereas those with intermixing are favorable on C-face SiC. The stabilization of the ideal interfaces resulting in Ga-polar GaN and Al-polar AlN films on Si-face SiC is consistent with experiments, suggesting that our approach is versatile to evaluate various polar heterojunction interfaces as well as group-III nitrides on semiconductor substrates.Keywords
Funding Information
- Japan Society for the Promotion of Science (16K04962, 16H06418)
This publication has 52 references indexed in Scilit:
- STRUCTURAL PROPERTIES OF GaN FILMS GROWN ON THE 6H-SiC(0001)$(\sqrt{3}\times \sqrt{3})R30^\circ$ SUBSTRATESurface Review and Letters, 2004
- Polarity determination and atomic arrangements at a GaN/SiC interface using high-resolution image matchingApplied Physics Letters, 2000
- Reflection high-energy electron diffraction intensity oscillations during growth of GaN(0001)A by plasma-assisted molecular beam epitaxySurface Science, 2000
- Polarity of epitaxial layers and (1210)prismatic defects in GaN and AIN grown on the (0001)Sisurface of 6H-SiCPhilosophical Magazine A, 1997
- Polarity determination of GaN films by ion channeling and convergent beam electron diffractionApplied Physics Letters, 1996
- Microstructure of GaN epitaxy on SiC using AlN buffer layersApplied Physics Letters, 1995
- Issues and Examples Regarding Growth of AlN, GaN and AlxGa1−xN Thin Films via OMVPE and Gas Source MBEMRS Proceedings, 1995
- Interfacial atomic structure and band offsets at semiconductor heterojunctionsJournal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures Processing, Measurement, and Phenomena, 1992
- Atomic structure and properties of polar Ge-GaAs(100) interfacesPhysical Review B, 1981
- Polar heterojunction interfacesPhysical Review B, 1978