Asymmetrical Transport Distribution Function: Skewness as a Key to Enhance Thermoelectric Performance

How to achieve high thermoelectric figure of merit is still a scientific challenge. By solving the Boltzmann transport equation, thermoelectric properties can be written as integrals of a single function, the transport distribution function (TDF). In this work, the shape effects of transport distribution function in various typical functional forms on thermoelectric properties of materials are systematically investigated. It is found that the asymmetry of TDF, characterized by skewness, can be used to describe universally the trend of thermoelectric properties. By defining symmetric and asymmetric TDF functions, a novel skewness is then constructed for thermoelectric applications. It is demonstrated, by comparison with ab initio calculations and experiments, that the proposed thermoelectric skewness not only perfectly captures the main feature of conventional skewness but also is able to predict the thermoelectric power accurately. This comparison confirms the unique feature of our proposed thermoelectric skewness, as well as its special role of connection between the statistics of TDF and thermoelectric properties of materials. It is also found that the thermoelectric performance can be enhanced by increasing the asymmetry of TDF. Finally, it is also interesting to find that the thermoelectric transport properties based on typical quantum statistics (Fermi-Dirac distributions) can be well described by typical shape parameter (skewness) for classical statistics.