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Abstract <p>This study presents a combined experimental and theoretical investigation of the electronic and vibrational properties of α-In<sub>2</sub>Se<sub>3</sub>, employing ellipsometric measurements, Raman scattering, and ab initio lattice dynamics calculations. Ellipsometric measurements and ab initio calculations demonstrate that the α‑In<sub>2</sub>Se<sub>3</sub> 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 <i>p</i>-states of Se atoms, with a minor contribution from the <i>p</i>-states of In atoms. In contrast, the conduction band minimum mainly consists of the <i>s</i>-states of In atoms and the <i>p</i>-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-In<sub>2</sub>Se<sub>3</sub>. Our study confirms that the <i>R</i>3<i>m</i> symmetry is the correct space group for the α-In<sub>2</sub>Se<sub>3</sub> phase.</p>

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

  • 期刊论文

  • 发表日期：

    2025年3月6日

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  • Z. A. Jahangirli,
  • A. F. Talifli,
  • B. H. Mehdiyev,
  • T. O. Bayramova,
  • S. S. Osmanova,
  • R. G. Seidov,
  • J. A. Guliyev

摘要

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.