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We study inelastic vibration-assisted charge transfer effects in two-sitemolecular junctions, focusing on signatures of vibrational anharmonicity on theelectrical characteristics and the thermoelectric response of the junction. Weconsider three types of oscillators: harmonic, anharmonic-Morse allowing bonddissociation, and harmonic-quartic, mimicking a confinement potential. Using aquantum master equation method which is perturbative in the electron-vibrationinteraction we find that the (inelastic) electrical and thermal conductancescan be largely affected by the nature of the vibrational potential. Incontrast, the Seebeck coefficient, the thermoelectric figure-of-merit, and thethermoelectric efficiency beyond linear response, conceal this information,showing a rather weak sensitivity to vibrational anharmonicity. Our workillustrates that anharmonic (many-body) effects, consequential to thecurrent-voltage characteristics, are of little effect for the thermoelectricperformance.

Effects of vibrational anharmonicity on molecular electronic conduction and thermoelectric efficiency