Electronic energy structure and optical properties of In4CdI6 from ab initio calculations

I. V. Semkiv; N. T. Pokladok; F. O. Ivashchyshyn; A. I. Kashuba

doi:10.5488/CMP.29.33704

Authors

I. V. Semkiv Lviv Polytechnic National University, 12 Bandera Street, 79013 Lviv, Ukraine https://orcid.org/0000-0003-3432-8779
N. T. Pokladok Lviv Polytechnic National University, 12 Bandera Street, 79013 Lviv, Ukraine https://orcid.org/0009-0004-3549-8205
F. O. Ivashchyshyn Lviv Polytechnic National University, 12 Bandera Street, 79013 Lviv, Ukraine https://orcid.org/0000-0002-6919-5841
A. I. Kashuba Lviv Polytechnic National University, 12 Bandera Street, 79013 Lviv, Ukraine https://orcid.org/0000-0003-3650-3892

DOI:

https://doi.org/10.5488/CMP.29.33704

Keywords:

A4BX6, electron energy structure, density of states, band gap, effective mass

Abstract

This work presents the ab initio calculations of the electronic energy spectrum of the In₄CdI₆ compound. The study was conducted within the framework of density functional theory (DFT), using local density approximation (LDA) and general gradient approximation (GGA) pseudopotentials, and the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional. The GGA approximation was implemented using the PBE and PBEsol exchange-correlation functional. Based on the electronic energy structure, the type of the minimum band gap was determined, and an analysis of the energy level dispersion for both the valence and conduction bands was performed. Furthermore, the effective masses of electrons (m_c) and holes (m_ν) for In₄CdI₆ were established. The energy band analysis was complemented by the calculation of the density of states (DOS). Based on the electronic energy spectrum, the real and imaginary components of the dielectric function are calculated. Using the Kramers–Kronig relations, we also derive such fundamental optical functions of In₄CdI₆ as the refractive index n, and the extinction coefficient k.

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