Ab initio study of thermoelectric properties of Cu_3PSe_4 and Cu_3PS_4: alternaive materials for thermoelectric applications

摘要

This letter discusses the thermoelectric properties of Cu_3PSe_4 and CU_3PS_4 compounds, using the Ab initio calculations. These compounds are predicted to be good thermoelectric materials thanks to the nature of their band edge states. Seebeck coefficient of Cu_3PSe_4 exhibits a maximum value of 1256 μV/K at roopm temperature, whereas it is 2389 μV/K for Cu_3PS_4. Furthermore, the electrical conductivity is significantly enhanced with doping level while the electronic thermal conductivity is weakly increased. Besides, the factor of merit of these compounds shows a value around the unity only at low doping levels. Hence, this predicts that these compounds may present excellent thermoelectric properties, therefore they could be considered as alternatives for thermoelectric applications.