Journal
CHEMICAL PHYSICS LETTERS
Volume 583, Issue -, Pages 119-124Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2013.07.077
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Funding
- Swedish Foundation for International Cooperation in Research and Higher Education (STINT) [YR2009-7017]
- Linkoping Linnaeus Initiative on Novel Functionalized Materials (VR)
- Swedish Governmental Agency for Innovation Systems (VINNOVA)
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq)
- Fundacao CAPES
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First-principles calculations, which also implement the nudged elastic band (NEB) code, are performed to investigate (i) the stability of the (C2H5)(3)B:NH3 adduct formed by the initial precursor molecules triethylborane (C2H5)(3)B and ammonia NH3 in the metal-chemical-vapor-deposition (MOCVD) of hexagonal BN, and (ii) the energy barrier to the first ethane elimination through consistent unimolecular, ammonia-assisted, and adduct-assisted reaction pathways. Comparison is done with the reference case of the (CH3)(3)Al:NH3 adduct, notoriously known for its high degree of stability and reactivity, which determines an overall severe parasitic gas-phase chemical reaction mechanism in the deposition of AlN. (C) 2013 Elsevier B. V. All rights reserved.
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