Optical properties of cadmium and mercury defective chalcopyrites by many-body perturbation theory: Investigation of excitonic effects

Nejatipour, Reihan; Malmir, Maryam

doi:10.22055/jrmbs.2025.20194

Optical properties of cadmium and mercury defective chalcopyrites by many-body perturbation theory: Investigation of excitonic effects

Document Type : Full length research Paper

Authors

Reihan Nejatipour

Maryam Malmir

Department of Physics, Faculty of Sciences, Lorestan University, Khoramabad, Iran

10.22055/jrmbs.2025.20194

Abstract

In this study, the electronic and optical properties of the compounds HgAl₂S₄, HgGa₂S₄, and CdAl₂S₄ were investigated by solving the equation of motion of the two-particle Green’s function and the Bethe-Salpeter equation (BSE). This was achieved using the augmented plane wave (APW) basis sets and the full potential method, and the results were compared with those obtained by the random phase approximation (RPA). All three compounds are semiconductors with direct band gaps at the center of the Brillouin zone, with GW values of 3.412, 2.644, and 3.79 eV, respectively. The optical responses of these materials differ for polarizations parallel and perpendicular to the direction of light radiation, and consequently, the materials are anisotropic. In the dielectric functions of the three compounds, the presence of strong excitonic features in the band gap region and beyond results in the modification of the one-particle responses of the materials.

Keywords

Defective chalcopyrites

Optical properties

Bethe-Salpeter equation (BSE)

Excitonic effects

Subjects

Computational Physics

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