ELECTRONIC, OPTICAL, AND VIBRATIONAL PROPERTIES OF LAYERED In0.3Ga0.7Se: A DFT AND RAMAN STUDY

The electronic structure, optical response, and vibrational properties of the In0.3Ga0.7Secrystal were investigated using first-principles density functional theory.The dielectric tensor components were calculated, enabling a detailed analysis of the refractive index, extinction coefficient, absorption coefficient, optical conductivity, and reflectivity for light polarized parallel and perpendicular to the optical axis.The results identify In0.3Ga0.7Seas a direct-gap semiconductor with a fundamental band gap of 1.91 eV, highlighting its potential for optoelectronic applications in the visible spectral range.To elucidate the electronic structure, atom-projected partial densities of states were analyzed, revealing the contributions of In, Ga, and Se orbitals to the valence and conduction bands.The vibrational properties were examined through a combined theoretical and experimental approach using density-functional perturbation theory and Raman spectroscopy.A direct comparison between the calculated phonon modes and the experimental Raman spectrum allowed the assignment of five Raman-active modes at 40, 111, 180, 225, and 256 cm -1 , corresponding to A₁, B₁, E₂, and E₁ symmetry representations.The associated atomic displacement patterns were analyzed to clarify the nature of lattice vibrations in the mixed-cation system.In addition, the temperature dependence of the heat capacity was calculated over the range of 0-400 K, providing insight into the thermodynamic behavior of In0.3Ga0.7Se.The overall agreement between the calculated phonon frequencies and experimental Raman data confirms the reliability of the first-principles approach and establishes a consistent description of the electronic, optical, vibrational, and thermodynamic properties of this non-equiatomic In-Ga-Se solid solution.