Approaching Dissolved Species in Ammonoacidic GaN Crystal Growth: A Combined Solution NMR and Computational Study.

ABSTRACT: Solutions of gallium trihalides GaX3 (X=F, Cl, Br, I) and their ammoniates in liquid ammonia were studied at ambient temperature under autogenous pressure by multinuclear (71 Ga, 35 Cl, 81 Br) NMR spectroscopy. To unravel the role of pH, the analyses were done both in absence and in presence of ammonium halides, which are employed as mineralizers during ammonoacidic gallium nitride crystal growth. While gallium trifluoride and its ammoniate were found to be too sparingly soluble to give rise to a NMR signal, the spectra of solutions of the heavier halides reveal the presence of a single gallium-containing species in all cases. DFT calculations and molecular dynamics simulations suggest the identification of this species as consisting of a [Ga(NH3 )6 ]3+ cation and up to six surrounding hal

SUBMITTER: Becker P 

PROVIDER: S-EPMC7317737 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature