SIMULATION OF THE OPTICAL PROPERTIES OF THE ZnSe COMPOUND USING A FIRST-PRINCIPLES-BASED COMPUTATIONAL METHOD
V.N. Jafarova1, Kh.A. Hasanova2,1
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ABSTRACT

The optical properties of the hexagonal-structured ZnSe compound have been investigated based on first principles within the framework of Density Functional Theory using the Local Density Approximation (DFT-LDA) and the Hubbard U method. Calculations were carried out using the Atomistic ToolKit software package, and the electron-ion interactions were considered using the Fritz-Haber-Institute pseudopotentials. For the ZnSe crystal, key optical parameters such as complex dielectric function, refractive index, reflectivity, extinction coefficient, absorption coefficient, complex susceptibility, degree of polarization, and optical conductivity were determined for e∥c and e⊥c polarizations. The optical reflection spectra of the compound were analyzed in terms of absorption depths for these polarization directions. Additionally, the values of the optical parameters obtained for e∥c and e⊥c polarizations were compared, and it was determined that there is no significant optical anisotropy in the crystal.

Keywords: ZnSe, DFT optical properties, dielectric function, absorption, reflection, polarization, anisotropy
DOI:10.70784/azip.2.2025232

Received: 14.05.2025
Internet publishing: 20.05.2025    AJP Fizika A 2025 02 az p.32-36

AUTHORS & AFFILIATIONS

1. Azerbaijan State Oil and Industry University, 20 Azadlig ave. Baku, AZ 1010
2. Institute of Physics Ministry of Science and Education Republic of Azerbaijan, 131 H.Javid ave. Baku, AZ 1073
E-mail: rasulova.khayala@mail.ru

Graphics and Images

                   

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