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The maximum rectification ratio of pyrene-based molecular devices: a systematic study
摘要： We apply the NEGF + DFT technique to study the effect of anchoring groups on the electronic transport properties of a single pyrene molecule attached to two Au electrodes via three different anchoring groups (namely NO2, NH2 and CN). More specifically, we investigate the effect of asymmetric electrode coupling together with B and N doping on rectification ratio of a pyrene-based molecular device. The results indicate that the rectification ratio can be tuned by selecting configurations of maximum difference in the coupling parameters in the two sides of the gold electrodes, and its magnitude depends on the strength of the electronic coupling of the pyrene molecule to the gold electrodes. In addition, we observe that doping the molecule with B and N atoms decreases the coupling parameters by creating a resonant peak close to the Fermi level.
关键词： Non-equilibrium Green's function method,Molecular junction,Pyrene,Doping,Rectification ratio
更新于2025-09-19 17:15:36
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Improving the rectifying performance of the pyrene-benzene system by optimizing its hydrocarbon bridge: A first-principles investigation
摘要： 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 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 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 photo-electric conversion efficiency viz. enhancing the RR of the materials.
关键词： molecular electronics,hydrocarbon bridge,photovoltaic materials,pyrene-benzene system,rectification ratio
更新于2025-09-04 15:30:14