This study presents a comprehensive theoretical investigation of the structural, mechanical, dynamical, electronic, and optical properties of ZnX ( X = S, Se, Te) semiconductors using density functional theory (DFT) as implemented in the CASTEP code. The optimized lattice constants—5.414 Å (ZnS), 5.661 Å (ZnSe), and 6.115 Å (ZnTe)—show excellent agreement with experimental values, with deviations under 0.45%. Elastic constants confirm mechanical stability, and phonon dispersion analyses demonstrate dynamical stability. The direct band gaps calculated using the generalized gradient approximation (GGA) are 2.170 eV for ZnS, 1.370 eV for ZnSe, and 1.242 eV for ZnTe, which are consistent with their suitability for optoelectronic applications. Further analysis using the HSE06 hybrid functional reveals increased band gaps of 3.4 eV for ZnS, 2.9 eV for ZnSe, and 2.74 eV for ZnTe, providing a more accurate electronic description. Plasmon resonance energies (16.13, 15.43, and 14.58 eV) and peak refractive indices (3.11, 3.14, and 3.62) provide further insight into their electromagnetic behavior. Strong reflectivity and energy loss functions underscore their potential in optoelectronic and plasmonic devices. By correlating multiple physical properties, this work offers valuable insight into photon–material interactions and establishes a theoretical foundation for employing ZnX compounds in UV photodetectors, solar cells, and plasmonic technologies. This study advances the understanding of ZnX semiconductors for next‐generation optoelectronic applications.
Tanisa et al. (Thu,) studied this question.
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