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Abstract The potential of an environmentally friendly and emerging chalcogenide perovskite CaZrSe₃for thermoelectric applications is examined. The orthorhombic phase of CaZrSe₃has an optimum band gap (1.35–1.40 eV) for single‐junction photovoltaic applications. The predictions reveal that CaZrSe₃possesses an absorption coefficient of ≈4 × 10⁵cm⁻¹at photon energies of 2.5 eV with an early onset of optical absorption (≈0.2 eV) well below the optimum band gap. Seebeck coefficient,S, is inversely proportional to the carrier mobility as the calculated average effective mass for electrons is higher than for holes;p‐type doping enhances the electrical conductivity, σ. The electronic thermal conductivityκ_eremains low at all temperatures. The upper limit of the thermoelectric figure of merit (ZT_e) attains ≈1.0 when doped at specific chemical potentials, while a high Seebeck coefficient contributes to the ZT_e = 1.95 at 50 K forp‐type doping with 10¹⁸cm⁻³carrier concentration, demonstrating high thermoelectric efficiency.