Abstract This study examines the photovoltaic and thermoelectric response of calcium-based novel Zintl-phase alloys CaZn2X2 (X = P, As, Sb). The structural, optoelectronics, and transport features of Zintl CaZn2X2 (X = P, As, Sb) compounds have been analyzed using the full potential linearized augmented plane wave (FPLAPW) technique. Investigations on formation energy and phonon dispersion have confirmed the formation and dynamical stabilities. These compounds exhibit a semiconductor behavior, as their predicted bandgap values: 1.76 eV for CaZn2P2, 1.14 eV for CaZn2As2, and 0.32 eV for CaZn2Sb2. By investigating the optical properties, we have discovered their potential applicability in optoelectronic and photovoltaic devices, as evidenced by the optical response of these phases. The traditional Boltzmann transport theory has assessed transport characteristics against temperature and chemical potential. Significantly higher values of the Seebeck coefficient are achieved at room and elevated temperatures. Moreover, the power factor demonstrates a linear relationship with rising temperature. The remarkable optoelectronic properties and exceptional power factor values suggest that these materials are suitable for deployment in photovoltaic and transport devices.
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