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Reactivity of adducts relevant to the deposition of hexagonal BN from first-principles calculations
University of Federal Bahia, Brazil .
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0001-9402-1491
University of Federal Bahia, Brazil .
University of Federal Bahia, Brazil .
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2013 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 583, 119-124 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Elsevier , 2013. Vol. 583, 119-124 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-99409DOI: 10.1016/j.cplett.2013.07.077ISI: 000324304600023OAI: diva2:656892

Funding Agencies|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||

Available from: 2013-10-17 Created: 2013-10-17 Last updated: 2015-03-06

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Gueorguiev, Gueorgui KostovStafström, SvenKakanakova-Georgieva, Anelia
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Chemical Physics Letters
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