Polar GaN Surfaces under Gallium Rich Conditions: Revised Thermodynamic Insights from Ab Initio Calculations.

ABSTRACT: This paper presents an improved theoretical view of ab initio thermodynamics for polar GaN surfaces under gallium-rich conditions. The study uses density functional theory (DFT) calculations to systematically investigate the adsorption of gallium atoms on GaN polar surfaces, starting from the clean surface and progressing to the metallic multilayer. First principles phonon calculations are performed to determine vibrational free energies. Changes in the chemical potential of gallium adatoms are determined as a function of temperature and surface coverage. Three distinct ranges of Ga coverage with very low, medium, and high chemical potential are observed on the GaN(000-1) surface, while only two ranges with medium and high chemical potential are observed on the GaN(000-1) surface. The anal

SUBMITTER: Kempisty P 

PROVIDER: S-EPMC10489001 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature