<p>In this study, a comprehensive exploration of the structural, electronic, optical, and thermoelectric properties of the ScAlCO material was conducted, by applying the density functional theory in the framework of the LSDA + mBJ (local spin-density approximation modified by the Becke-Johnson potential) methodology, executed with the use of the Wien2k package. The optimized energy as a function of volume showed that the ScAlCO compound exhibits good structural stability belonging to the P63mc space group. This stability is confirmed by the negative formation energy and the absence of imaginary modes in the phonon dispersion spectrum. Our results revealed that the ScAlCO material presents a semiconductor behavior, with a band gap value of 1.943&#xa0;eV. The optical properties of the studied ScAlCO compound have been tested such as the real and imaginary parts of the dielectric tensor, the real and imaginary parts of the optical conductivity, the absorption coefficient, the electron energy loss, the refractive index and the extinction coefficient. To complete this study, the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and figure of merit ZT were also examined, the electronic specific heat and the Pauli magnetic susceptibility of the ScAlCO material by using the LSDA + mBJ approach. When taken together all these characteristics, the ScAlCO material stands for a good candidate as a semiconductor device and instrument for solar power applications.</p>