The effect of fluctuations - thermal and otherwise - on the temperature dependence of thermopower in aromatic chain single-molecule junctions

摘要: We report a theoretical study of the thermopower single-molecule junctions, with focus on phenyl-based molecular junctions. In contrast to prior studies, thermal fluctuations torsional angle between phenyl rings and variations in position level alignment respect electrode Fermi energy were both taken into account. Full histograms obtained, their dependence magnitude was studied. found that at large orbital becomes strongly dependent torsion can even change sign. This results marked effect distribution, yielding an average high temperatures differs (smaller or larger) from fluctuation-free value, depending strength fluctuations. therefore conclude should be account when extracting parameters, such as level-Fermi offset, predictions