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Reactivity of adduc...
Reactivity of adducts relevant to the deposition of hexagonal BN from first-principles calculations
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- Freitas, R R Q. (author)
- University of Federal Bahia, Brazil
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- Gueorguiev, Gueorgui Kostov (author)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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- de Brito Mota, F (author)
- University of Federal Bahia, Brazil
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- de Castilho, C M C. (author)
- University of Federal Bahia, Brazil
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- Stafström, Sven (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Kakanakova-Georgieva, Anelia (author)
- Linköpings universitet,Halvledarmaterial,Tekniska högskolan
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(creator_code:org_t)
- Elsevier, 2013
- 2013
- English.
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In: Chemical Physics Letters. - : Elsevier. - 0009-2614 .- 1873-4448. ; 583, s. 119-124
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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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.
Keyword
- TECHNOLOGY
- TEKNIKVETENSKAP
Publication and Content Type
- ref (subject category)
- art (subject category)
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