Effect of in content on thermoelectric performance of In Ga1−N alloys: Hybrid density functional theory study based on realistic models

In this study, first-principles periodic calculations with localized Gaussian type orbitals within a hybrid density functional theory approach were performed to study the electronic, structural, thermodynamic, and transport properties of InxGa1−xN nitride alloys. The compositions modeled in range 0.06<x<0.87 using 32-atom supercell. According previous studies, significant composition-dependent gap bowing occurs for both lattice parameters energy band gap. Our thermodynamic stability indicated notable trend toward spinodal decomposition. Infrared spectra are used as fingerprints uniquely determine composition structure Based on calculated present (Seebeck coefficient, power factor, figure merit), ternary ≈ 20% is optimal thermoelectric material preliminary investigations confirmed that can be altered by point defects.