First-Principles Investigation of Electronic, Optical, and Lattice Properties of α-In2Se3

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Cahangirli Z., Talifli A., MEHDİYEV B., Bayramova T., Osmanova S., Seidov R., ...daha çox

Physics of the Solid State, vol.67, no.3, pp.247-252, 2025 (SCI-Expanded, Scopus)

• Nəşrin Növü: Article / Article
• Cild: 67 Say: 3
• Nəşr tarixi: 2025
• Doi nömrəsi: 10.1134/s1063783424602297
• jurnalın adı: Physics of the Solid State
• Jurnalın baxıldığı indekslər: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
• Səhifə sayı: pp.247-252
• Açar sözlər: In2Se3, IR and Raman active modes, phonon density of states, phonon dispersion, Raman scattering, spectroscopic ellipsometry
• Açıq Arxiv Kolleksiyası: Məqalə
• Adres: Bəli

Qısa məlumat

Abstract: This study presents a combined experimental and theoretical investigation of the electronic and vibrational properties of α-In2Se3, employing ellipsometric measurements, Raman scattering, and ab initio lattice dynamics calculations. Ellipsometric measurements and ab initio calculations demonstrate that the α‑In2Se3 crystal behaves as an indirect-bandgap semiconductor with an approximate bandgap of 1.0 eV. Analysis of the density of states, projected onto atoms, shows that the valence band maximum primarily arises from the p-states of Se atoms, with a minor contribution from the p-states of In atoms. In contrast, the conduction band minimum mainly consists of the s-states of In atoms and the p-states of Se atoms. By comparing Raman scattering results with ab initio calculations and conducting group-theoretical analysis, we identified the phonon modes of α-In2Se3. Our study confirms that the R3m symmetry is the correct space group for the α-In2Se3 phase.