摘要： The electronic structure of pyrite-type cobalt phosphosulfide (CoSP) is studied using density-functional theory. The calculated band structure reveals the non-magnetic semiconducting character of the compound. The electronic structure is described using the electronic band structure and the densities of states. A band gap of 1.14 eV is computed within standard GGA, a value which is enhanced using hybrid functional. It separates the upper part of the valence band dominated by Co-3d-t2g states from the lower part of the conduction band made exclusively of Co-3d-eg, above of which lie S-3p and P-3p ones. The obtained values are suitable for applications in solar cells, according to Shockley–Queisser theory of light-to-electric conversion efficiency. The origin of the larger CoSP band gap, with respect to the one of the promising FeS2 compound, is explained and the chemical bonding properties are addressed. A comparative picture is established where several similarities are found, suggesting that CoSP could be of great practical interest in photovoltaics.