Illustration of high-active Ag2CrO4 photocatalyst from the first-principle calculation of electronic structures and carrier effective mass

•The electronic structures and carrier effective masses of Ag2CrO4 were calculated.•Ag2CrO4 belongs to indirect band gap semiconductor and has small band gap.•Ag2CrO4 with relative small effective mass of electrons and holes.•A great effective mass difference facilitating separation of carriers in Ag2CrO4. Although Ag2CrO4 has been frequently studied as a highly active photocatalytic material under visible light irradiation in recent years, we are still less-known on its detailed mechanism. Also, it is difficult to illustrate this issue just from the experimental discussion. Contrarily, theoretical investigation can deepen our understanding on its photocatalytic mechanism from the electronic level. In this work, the crystal structures, band structures, density of states, and chemical bonding for Ag2CrO4 were studied by the first-principles calculation based on the density functional theory. The calculation results indicate that Ag2CrO4 has an indirect band gap of ca. 1.42eV, a deep position of valence band edge and a strong optical absorption coefficient, implying that Ag2CrO4 has strong oxidation ability and high photocatalytic activity for decomposing organic pollutant under visible light irradiation. Moreover, our calculation also indicates that Ag2CrO4 has small effective mass of electrons and holes, and great effective mass difference between hole and electron, which can respectively facilitate the migration and separation of electrons and holes, and finally improve the photocatalytic performance.