Improving the rectifying performance of the pyrene-benzene system by optimizing its hydrocarbon bridge: A first-principles investigation

Improving the rectifying performance of the pyrene-benzene system by optimizing its hydrocarbon bridge: A first-principles investigation

Blog Article

We report a computational study on enhancing the rectification ratio (RR) of the pyrene-benzene junction by modifying the structure of its acyclic aliphatic hydrocarbon bridge.The RR values for a series of pyrene-benzene systems with different types of bridges are determined.Notably, the maximum RR of peperomia double duty the pyrene-(CH)3-(CH2)3-(CH)3-benzene system is 93.

8, and the same hydrocarbon bridge increases the RR of the organic photovoltaic materials pyrene-DMA (N,N-dimethylaniline) and pyrene-DCNB (p-dicyanobenzene) by 10 times and limits reverse current during tillman 750m photo-induced electron transfer.These findings are particularly important for the design of molecular devices where both a high RR and conductivity are desirable.Moreover, they provide new insight into phenomena that indirectly affects the photoelectric conversion efficiency viz.

enhancing the RR of the materials.