Investigating the electronic structure, elastic, optical, and thermoelectric nature of novel AsIrX (X = S, Se, Te) ternary chalcogenides

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The high thermal stability and adjustable optoelectronic properties of ternary chalcogenide semiconductors make them distinguishable among various classes of materials. Using the standard density functional theory, we investigated the novel AsIrX (X = S, Se, Te) semiconductors' electronic structure, elastic, optical, and thermoelectric properties. The computed phonon dispersion plots confirm the thermodynamic stability of these materials. These materials possess an indirect energy gap nature. The mechanical stability is demonstrated by their positive Shear constant values. These materials are all ductile, incompressible, and elastically stable. To evaluate the possible effectiveness in optical applications, the constituents of the complex dielectric function such as absorption coefficients, real optical conductivity, energy loss functions, refractive index, reflectivity, and extinction coefficient are examined. The intense peaks in the ε1(ω) eventually drop towards the negative energy region, suggesting metallicity. The highest peaks of the absorption coefficients were noticed at 13.5 eV for these materials, suggesting these as acceptable choices for UV optoelectronic application. The materials employed probably have desirable characteristics at these temperatures because of the notable rise in ZT values.