ABSTRACT Two modifications for Aurantinidin dye were done, a design of D-π-A structure of Aurantinidin was done by the additions of donor and acceptor moiety. The modifications produce high light harvesting efficiency (LHE), driving force of electron injection (ΔGinject), reorganization energy (ΔGreg) and VOC. These critical parameters have a close relationship with the short-circuit current density (JSC) and open-circuit photovoltage (VOC). The modifications improved the electron injection of the molecules