Chalcogenide perovskites are anticipated to be a significant topic of study in the upcoming years. This is due to a variety of factors involving the possibility of making photovoltaic cells with high efficacy, which have demonstrated great potential in a variety of applications for energy conversion devices. In the present work, we used magnesium-based chalcogenide perovskite compounds and we have computed different properties, namely structural, electronic, and optoelectronic, of MgZrS3 by using the theory called density functional theory, implemented in the WIEN2k code. Additionally, this compound shows an adequate energy band gap and excellent absorbance coefficients for photovoltaic transformation. From our research, we found that MgZrS3 can be used in the photovoltaic applications.