| 1. |
- de Almeida Junior, E. F., et al.
(författare)
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Defects in hexagonal-AlN sheets by first-principles calculations
- 2012
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Ingår i: European Physical Journal B. - : Springer. - 1434-6028 .- 1434-6036. ; 85:1
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Tidskriftsartikel (refereegranskat)abstract
- Theoretical calculations focused on the stability of an infinite hexagonal AlN (h-AlN) sheet and its structural and electronic properties were carried out within the framework of DFT at the GGA-PBE level of theory. For the simulations, an h-AlN sheet model system consisting in 96 atoms per super-cell has been adopted. For h-AlN, we predict an Al-N bond length of 1.82 angstrom and an indirect gap of 2.81 eV as well as a cohesive energy which is by 6% lower than that of the bulk (wurtzite) AlN which can be seen as a qualitative indication for synthesizability of individual h-AlN sheets. Besides the study of a perfect h-AlN sheet, also the most typical defects, namely, vacancies, anti-site defects and impurities were also explored. The formation energies for these defects were calculated together with the total density of states and the corresponding projected states were also evaluated. The charge density in the region of the defects was also addressed. Energetically, the anti-site defects are the most costly, while the impurity defects are the most favorable, especially so for the defects arising from Si impurities. Defects such as nitrogen vacancies and Si impurities lead to a breaking of the planar shape of the h-AlN sheet and in some cases to the formation of new bonds. The defects significantly change the band structure in the vicinity of the Fermi level in comparison to the band structure of the perfect h-AlN which can be used for deliberately tailoring the electronic properties of individual h-AlN sheets.
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| 2. |
- Kakanakova-Gueorgieva, Anelia, et al.
(författare)
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High-quality AlN layers grown by hot-wall MOCVD at reduced temperatures
- 2012
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Ingår i: Journal of Crystal Growth. - : Elsevier. - 0022-0248 .- 1873-5002. ; 338:1, s. 52-56
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Tidskriftsartikel (refereegranskat)abstract
- We report on a growth of AlN at reduced temperatures of 1100 C and 1200 C in a horizontal-tube hot-wall metalorganic chemical vapor deposition reactor configured for operation at temperatures of up to 15001600 C and using a joint delivery of precursors. We present a simple route - as viewed in the context of the elaborate multilayer growth approaches with pulsed ammonia supply - for the AlN growth process on SiC substrates at the reduced temperature of 1200 C. The established growth conditions in conjunction with the particular in-situ intervening SiC substrate treatment are considered pertinent to the accomplishment of crystalline, relatively thin, ∼700 nm, single AlN layers of high-quality. The feedback is obtained from surface morphology, cathodoluminescence and secondary ion mass spectrometry characterization.
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