Modeling thermoelectric transport in organic materials

Abstract

Thermoelectric energy converters can directly convert heat to electricity using semiconducting materials via the Seebeck effect and electricity to heat via the Peltier effect. Their efficiency depends on the dimensionless thermoelectric figure of merit of the material, which is defined as zT = S(2)σT/κ with S, σ, κ, and T being the Seebeck coefficient, electrical conductivity, thermal conductivity, and absolute temperature respectively. Organic materials for thermoelectric applications have attracted great attention. In this review, we present our recent progress made in developing theories and computational schemes to predict the thermoelectric figure of merit at the first-principles level. The methods have been applied to model thermoelectric transport in closely-packed molecular crystals and one-dimensional conducting polymer chains. The physical insight gained in these studies will help in the design of efficient organic thermoelectric materials.

A review of carrier thermoelectric-transport theory in organic semiconductors

“…Although compared with inorganic thermoelectric materials, the organic semiconductors still exhibit a lower ZT (approximately 0.5) so far [23][24][25], there are several more advantages in organic semiconductors instead of inorganic materials [26][27][28][29], for example, the non scarcity of raw materials, the non toxicity, and the large area applications, etc. Due to these excellent properties, along with their specific charge thermoelectric transport properties, organic semiconductors are of growing interest in some cases unique for various applications, particularly for thermoelectric 5 / 56 theoretical description of thermoelectric technology in organic semiconductors [45,52,53], however, the current reviews inclined to the scope of organic crystal materials, as well as the thermoelectric figure of merit. The review underlining the thermoelectric-transport theory of the disordered organic semiconductors is still scarce.…”

Electronic transport properties of selected carbon π-bowls with different size, curvature and solid state packing

“…The known difficulties of describing the finite lifetime of charge carriers due to various scattering mechanisms, have led to adopting the constant relaxation-time approximation in many theoretical studies [54][55][56][57]. This approximation is based on the assumption that the relaxation-time does not vary significantly in energy over the Brillouin zone, i.e.…”

Review on Polymers for Thermoelectric Applications

“…From the phenomenological point of view, there are mainly two theoretical approaches to the transport properties of conducting polymers [89]. The approaches depend on the strength of the electron-phonon interaction.…”