High Thermoelectric Efficiency in Fluorine‐Doped Carbon Nanotubes

We report a theoretical investigation of the thermoelectric efficiency in nondegenerate fluorine‐doped single‐walled carbon nanotubes (FSWCNTs). By analyzing the carrier electrical conductivity, carrier thermal conductivity, thermoelectric power, and power factor as functions of temperature, we explore the impact of impurity concentration, constant electric field, and atomic orbital overlap integral on thermoelectric efficiency. The magnitude of the thermoelectric efficiency and the operational temperature range can be tuned through adjustments of impurity concentration, electric field, and orbital overlap. We find that varying the overlap integral and impurity concentration can yield efficiencies greater than 50%, with a ZT value exceeding 4. This makes FSWCNTs a promising candidate for thermoelectric applications, particularly in power generation, refrigeration, and low‐temperature heat recovery systems.