Bulk samples of In0.1Se0.9-xSbx (0 ≤ x ≤ 0.24) were synthesized using the conventional melt-quenching technique. The impact of Sb doping on the structural and physical properties of InSe alloys was systematically explored. The substitution of Sb at the expense of Se introduces defects and dislocations in the lattice, which significantly influence the properties of the InSeSb system. With increasing Sb content, physical parameters such as the average coordination number, cross-linking density, mean bond energy, and cohesive energy were observed to increase. Theoretically calculated band gap values lie between 1.7 and 1.3 eV. X-ray diffraction (XRD) analysis confirmed the polycrystalline nature of the alloys, revealing the coexistence of rhombohedral α-In2Se3 and orthorhombic Sb2Se3 phases. Energy dispersive X-ray spectroscopy (EDX) confirmed the elemental composition, showing the presence of In, Se, and Sb in the bulk samples. Raman and FTIR spectroscopy further validated the presence of distinct structural units and molecular bonds as a function of Sb content, confirming the coexistence of α-In2Se3 and Sb2Se3 phases alongside In–Se, Se–Se, and Sb–Se bonds. A strong correlation was established between the experimental findings and theoretically calculated parameters, including the average coordination number, mean bond energy, glass transition temperature, cohesive energy, and optical band gap. This study provides a comprehensive insight into the compositional dependence of structural and physical properties in InSeSb chalcogenide alloys, enhancing our understanding of their potential applications.
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