Selective incorporation of antimony into gallium nitride

• DOI: 10.1063/5.0219021
• Publication Date: 2024-09-18T10:03:38Z
• Authors: Yujie Liu; Ishtiaque Ahmed N...; Zetian Mi; Emmanouil Kioupakis
• Keywords: Wide-bandgap semiconductor

Dilute concentrations of antimony (Sb) incorporation into GaN induce strong bandgap bowing and tunable room-temperature photoluminescence from the UV to green spectral regions. However, atomistic details Sb host remain unclear. In this work, we use first-principles calculations understand thermodynamics substitution its effect on optical Raman spectra. Although it is empirically considered that preferentially incorporated as an anion (Sb3−) N sublattice, demonstrate can also be a cation (Sb3+, Sb5+) metal sublattice. Our thermodynamic analysis demonstrates SbN0, SbGa2+, SbGa0 co-exist under Ga-rich conditions in n-type samples. We further confirm dual by calculating vibrational frequencies different anionic cationic substitutions explain origins experimentally observed additional peaks Sb-doped GaN. Moreover, calculated band structures experimental absorption Overall, our suggests coexistence Sb3−, Sb3+, Sb5+ explains totality measurements. results selective (and potentially other group-V elements such As, P, or Bi) tuning growth drastically modify electronic properties, for applications visible light emitters photocatalysis.