2020
DOI: 10.1021/acs.jpca.9b11817
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Quantum Chemistry Study on Gas Reaction Mechanism in AlN MOVPE Growth

Abstract: By using the density functional theory of quantum chemistry, the gas reaction mechanism in the AlN MOVPE process has been investigated, especially after the amide DMAlNH 2 formation. Two reaction paths are distinguished after the amide DMAlNH 2 formation and oligomerization: the intramolecular path and the intermolecular path, both involved with methane elimination. By inspections of the changes of the Gibbs energy ΔG between products and reactants, as well as the Gibbs energy of activation divided by RT, ΔG*/… Show more

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Cited by 8 publications
(2 citation statements)
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“…As per a previous report, the adduct formation is unavoidable at TMAl reaction with NH 3 during the HT-MOCVD process 10 , 11 . A state of Al–N chemical compound, which is a typical source for AlN growth, is not ideal.…”
Section: Introductionsupporting
confidence: 75%
“…As per a previous report, the adduct formation is unavoidable at TMAl reaction with NH 3 during the HT-MOCVD process 10 , 11 . A state of Al–N chemical compound, which is a typical source for AlN growth, is not ideal.…”
Section: Introductionsupporting
confidence: 75%
“…This finding can be elucidated by two phenomena shown below. Rising temperatures cause a parasitic reaction in the vapor phase, which is a phenomena [23][24][25][26][27] . The TMA raw material may accelerate the reaction with ammonia during transit by increasing the growth temperature 28 .…”
mentioning
confidence: 99%