Theoretical determination of electronic properties of resorcinol and hydroquinone as building blocks of molecular wires.

ABSTRACT: This study presents a theoretical and computational analysis of resorcinol and hydroquinone as potential molecular wire components, employing the tight-binding Hamiltonian formalism within a real-space decimation approach based on Green's functions. We investigated their electronic transport properties, specifically electrical current and conductance, by varying key parameters such as the atomic site energy, the coupling energy, and the electrode attachment configurations. We found a semiconductor behavior in both molecules, reaching their maximum electron capacity at around 5 V. In addition, we analyzed the substituent patterns of hydroxyl groups on the aromatic ring by comparing the results of both molecules. Our findings highlight the critical influence of the aromatic ring's inner coup

SUBMITTER: Martinez JS 

PROVIDER: S-EPMC12608065 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature