Fig. 5: First principal calculations on defects for SPEs.
a The β-Ga2O3 supercell on [010] crystal orientation. It is outlined in black lines and contains a total of 160 atoms. Crystallographically distinct Ga and O sites are highlighted in different colors, with GaΙ in light green, GaΙΙ in dark green, OΙ in red, OΙΙ in magenta, and OΙΙΙ in pink. b Schematic structure diagram of the VGaI-VOIII defect. c Kohn–Sham energy levels of VGaI-VOIII defect. The occupied and unoccupied states in the bandgap are depicted as solid and hollow arrows, respectively. To improve clarity, some energy levels are omitted and the complete information is plotted in Supplementary Fig. 15 for reference. Arrow directions signify electron spins, while possible optical transitions are marked by dashed black circles. The wavefunction of the highest occupied states (d) and the lowest unoccupied states (e) related to optical transitions in neutral VGaI-VOIII defects. f The calculated PL spectrum (red) for the neutral VGaI-VOIII defect is compared with the experimental data (black). To facilitate comparison of the shape and distribution of phonon sidebands, the energy of both spectra is horizontally shifted from ZPL energy.
