Artigo de Periódico
Reactivity of adducts relevant to the deposition of hexagonal BN from first-principles calculations
Fecha
2013Registro en:
0009-2614
v. 583
Autor
Freitas, R. R. Q.
Gueorguiev, G. K.
Mota, F. de Brito
Castilho, Caio Mário Castro de
Stafström, S.
Kakanakova Georgieva, A.
Freitas, R. R. Q.
Gueorguiev, G. K.
Mota, F. de Brito
Castilho, Caio Mário Castro de
Stafström, S.
Kakanakova Georgieva, A.
Institución
Resumen
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.