Quantum dot based solar cells have attracted considerable attention owing to the unique geometrical, electronic, and optical properties of quantum dots. Exciton-delocalizing ligands, such as phenyldithiocarbamate, are demonstrated to benefit charge extraction in quantum dot-based solar cells. However, sufficient details of the exciton delocalization mechanism are still lacking. This work reports theoretical investigations concerning the role of the exciton-delocalizing linker for the ground- and excited-state properties of the Cd33S33 quantum d...
