Theoretical study of the chemical vapor deposition of (100) silicon from silane

Cited 27 time in webofscience Cited 0 time in scopus
  • Hit : 339
  • Download : 0
We use density functional theory to investigate the chemical vapor deposition of (100) silicon front silane. The reaction proceeds through four sequential steps. The first step is activation of surface sites through hydrogen abstractions by atomic H or through H-2 desorption. We find that hydrogen abstraction barriers by atomic H are less than 1 kcal/mol while H-2 desorption proceeds through a two-step pathway with an overall barrier of 61.1 kcal/mol. Next, adsorption of SiH4 onto bare dimer sites occurs. We calculate the B3LYP barrier to SiH4 adsorption on a single dimer to be 7.4 kcal/mol while the barrier across two dimers is 14.3 kcal/mol. Then, adsorbed SiH3 transforms to bridged SiH2(a) with a barrier of 5.7 kcal/mol relative to SiH3(a) for the mechanism requiring H(g) while the barrier for the mechanism requiring no H(g) is 32.9 kcal/mol. where (g) and (a) represent gas and adsorbed species, respectively. Finally, the dihydride surface transforms to the monohydride surface through two-sequential steps with an overall barrier of 47.0 kcal/mol. which agrees well with the TPD barrier of 43 kcal/mol. The B3LYP H-2 desorption barrier of 61.1 kcal/mol and SiH4 adsorption barrier of 7.4 kcal/mol are in good agreement with the TPD values of 57.2 to 58 kcal/mol and 3.3 to 4.0 kcal/mol, respectively.
Publisher
AMERICAN PHYSICAL SOC
Issue Date
2001-12
Language
English
Article Type
Article
Keywords

HYDROGEN DESORPTION-KINETICS; MOLECULAR-ORBITAL METHODS; GAUSSIAN-BASIS SETS; PI-BONDED DIMERS; H-2 DESORPTION; SI(100)-2X1 SURFACE; MONOHYDRIDE PHASE; SI(001) SURFACE; LOW-TEMPERATURE; AB-INITIO

Citation

PHYSICAL REVIEW B, v.64, no.24

ISSN
1098-0121
DOI
10.1103/PhysRevB.64.245330
URI
http://hdl.handle.net/10203/82237
Appears in Collection
EEW-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 27 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0