Modelling the growth reaction pathways of zincone ALD/MLD hybrid thin films: a DFT study.
Phys Chem Chem Phys
; 26(24): 17334-17344, 2024 Jun 19.
Article
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| MEDLINE
| ID: mdl-38860485
ABSTRACT
ALD/MLD hybrid thin films can be fabricated by combining atomic layer deposition (ALD) and molecular layer deposition (MLD). Even though this deposition method has been extensively used experimentally, the computational work required to acquire the reaction paths during the thin film deposition process is still in dire demand. We investigated hybrid thin films consisting of diethyl zinc and either 4-aminophenol or hydroquinone using both gas-phase and surface reactions to gain extensive knowledge of the complex phenomena occurring during the process of hybrid thin film deposition. We used density functional theory (DFT) to obtain the activation energies of these kinetic-dependent deposition processes. Different processes of ethyl ligand removal as ethane were discovered, and we found that the hydroxyl group of 4-aminophenol was more reactive than the amino group in the migration of hydrogen to an ethyl ligand within a complicated branching reaction chain.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
Finlandia
Pais de publicación:
Reino Unido