▎ 摘　　要

The present work is a systematic and theoretical study performed on three organometallic p-conjugated molecules based on graphene nanoribbons (GNRs) to act as potential donor material in organic photovoltaic cells, using the rhf, b3lyp and bpbe methods together with the 6-31 + g(d,p) basis. Analysis is made on HOMO, LUMO, bandgap, reorganization energy, open circuit voltage, the driving force, and nonlinear optical properties. These organic photovoltaic properties are predicted with the aid of PCBM as modelled acceptor. Results reveal positive agreement with traditional classical and experimental organic values, presenting the fact that metalated GNRs may be used as an effective and potential donor of electron in organic Bulk Heterojunction solar cells, owing to its enhanced nonlinear and photovoltaic properties. The values obtained for the reorganization energy, driving force and nonlinear optical properties are promissory properties that may be directly implemented in the investigated photovoltaic material. The power conversion efficiency obtained for Rb-perylene is seen to be around the maximum current value for organic photovoltaic cell. Rb-perylene shows the best organic photovoltaic properties followed by k-azulene then k-phenanthrene. The methodological approach offered in this research might aid in computer assisted-design of OPV materials.