Investigation of electronic and optical properties of quaternary vanadate Cu2LiVO4 by density functional calculations

Earth-abundant quaternary chalcogenides are promising light-harvesting materials in the application of thin-film solar cells. In this work, the ternary cuprous vanadate Cu3VO4 and quaternary compounds Cu2LiVO4 are investigated by using first-principles calculations. The Cu3VO4 is predicted to show the indirect bandgap, which originates from full occupied Cu 3d10 and V 3d0 orbitals with contribution from O 2p states. The quaternary compounds Cu2LiVO4 are predicted to have larger bandgaps than that of Cu3VO4. In addition to the stannite Cu2LiVO4, other Cu2LiVO4 are all indirect bandgap type similar to the Cu3VO4. The calculated optical properties show the absorption capacity in the visible range, indicating that these vanadate compounds could be potential materials in optoelectronic applications.