First Principles Investigation of Thermoelectric Properties of Naphyne

Designing a thermoelectric device to efficiently convert waste heat into electricity involves simultaneous adjustment of its electrical and thermal conductance. Herein, we have investigated the thermoelectric property of a two-dimensional naphyne sheet under various bias voltages and temperatures. Naphyne possesses a superior Seebeck coefficient under zero bias voltage at room temperature in comparison to other conventional thermoelectric materials, affirming its potential as a promising candidate for thermoelectric devices. Increase in temperature, tend to decrease various thermoelectric properties like Seebeck coefficient, conductance and figure of merit. However, an exception is found for the electronic part of thermal conductance which rises with the rise in temperature for naphyne. Interestingly, at a bias voltage of 0.2 V, the highest value of electronic part of thermoelectric figure of merit ZTe = 30.11 is found at 200 K, while at 0.6 V the highest value of ZTe = 4.21 is observed at a temperature of 300 K, indicating that naphyne could play a beneficial role in the design of thermoelectric materials.