Thermoelectric Response and Field‐Induced Figure of Merit in Fluorine–Doped Carbon Nanotube Using the Lorenz Number

ABSTRACT Herein, we present a theoretical and comprehensive investigation into the thermoelectric properties of fluorine‐doped single‐walled carbon nanotubes (FSWCNTs), with emphasis on the impact of band structure on the Lorenz number and the thermoelectric figure of merit . Using a semiclassical Boltzmann transport equation (BTE) and incorporating the axial () and circumferential () orbital overlap integrals, the study models carrier transport and heat conduction dependence on temperature T, doping level , and electric field . The findings reveal significant deviations of the Lorenz number from the classical Wiedemann–Franz law, especially at elevated temperatures and in systems with strong orbital coupling. These deviations contribute to a remarkable reduction in electronic thermal conductivity and a corresponding enhancement in thermoelectric performance. The values computed exceeded 6 under optimal conditions, showing the potential of FSWCNTs for high‐efficiency nanoscale thermoelectric applications. The findings highlight the critical role of band structure engineering in the design of next‐generation thermoelectric materials.