Revisiting the Mechanistic Pathway of Gas-Phase Reactions in InN MOVPE Through DFT Calculations.

ABSTRACT: III-nitrides are crucial materials for solar flow batteries due to their versatile properties. In contrast to the well-studied MOVPE reaction mechanism for AlN and GaN, few works report gas-phase mechanistic studies on the growth of InN. To better understand the reaction thermodynamics, this work revisited the gas-phase reactions involved in metal-organic vapor-phase epitaxy (abbreviated as MOVPE) growth of InN. Utilizing the M06-2X function in conjunction with Pople's triple-ζ split-valence basis set with polarization functions, this work recharacterized all stationary points reported in previous literature and compared the differences between the structures and reaction energies. For the reaction pathways which do not include a transition state, rigorous constrained geometry optimization

SUBMITTER: He X 

PROVIDER: S-EPMC11857898 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature