Quantum chemical study on substituent effect of gas‐phase reactions in III–V nitride semiconductor crystal growth

Abstract

We have carried out ab initio quantum chemical calculations to discuss the substituent effect of the metal source on the coordination interaction and the reactivity in the gas-phase parasitic reactions in M(t-C 4 H 9 ) 3 /H 2 /NH 3 (M = Al, Ga) systems following the elimination of isobutane. We found that t-butyl groups play two important roles: high ability for electron donation leading to large M -N interaction and high bulkiness leading to large steric repulsion. It is expected that the extension of chain adducts obstructing the growth of AlGaN would be suppressed by the steric hindrance due to bulky substituents lifting up the activation energies in the parasitic reactions.

Theoretical Study of Gallium Nitride Crystal Growth Reaction Mechanism

“…In our previous studies, [5][6][7][8][9][10] we discussed parasitic reactions of trimethylgallium (TMG) and trimethylaluminum in the gas phase, which disturbed the growth of AlGaN single crystals. In these works, it has been found that there is no energy barrier for the reaction,…”

About One-Dimensional Conservative Systems with Position Depending Mass

“…Position depending mass systems have been relevant since the foundation of the classical mechanics and modern physics [1]- [5] (see reference there in). Actually, the interest for these type of problems has grown in modern physics due to fabrication of ultra thin semiconductors [6] [7], inhomogeneous crystals [8], quantum dots [9], quantum liquids [10], and neutrino mass oscillations [11] [12]. We also need to mention that this topic is important due to its relation with the foundation of the classical mechanics [13], and its not invariance under Galileo or Poincar-Lorentz transformations [13] [14].…”