https://repositorio.ufba.br/handle/ri/15794
Tipo: | Artigo de Periódico |
Título: | Reactivity of adducts relevant to the deposition of hexagonal BN from first-principles calculations |
Título(s) alternativo(s): | Chemical Physics Letters |
Autor(es): | Freitas, R. R. Q. Gueorguiev, G. K. Mota, F. de Brito Castilho, Caio Mário Castro de Stafström, S. Kakanakova Georgieva, A. |
Autor(es): | Freitas, R. R. Q. Gueorguiev, G. K. Mota, F. de Brito Castilho, Caio Mário Castro de Stafström, S. Kakanakova Georgieva, A. |
Abstract: | First-principles calculations, which also implement the nudged elastic band (NEB) code, are performed to investigate (i) the stability of the (C2H5)3B:NH3 adduct formed by the initial precursor molecules triethylborane (C2H5)3B 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)3Al: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. |
Tipo de Acesso: | Acesso Aberto |
URI: | http://repositorio.ufba.br/ri/handle/ri/15794 |
Data do documento: | 2013 |
Aparece nas coleções: | Artigo Publicado em Periódico (FIS) |
Arquivo | Descrição | Tamanho | Formato | |
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1-s2.0-S0009261413009834-main.pdf | 1,15 MB | Adobe PDF | Visualizar/Abrir |
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