Modeling thermoelectric transport in organic materials

• Published in: Physical chemistry chemical physics : PCCP 2012-12, Vol.14 (48), p.1655-1652
• Main Authors: Wang, Dong, Shi, Wen, Chen, Jianming, Xi, Jinyang, Shuai, Zhigang
• Format: Article
• Language: English
• Subjects: Chemistry; Electricity; Exact sciences and technology; Figure of merit; General and physical chemistry; Mathematical models; Organic materials; Temperature; Thermal conductivity; Thermoelectricity; Transport
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c2cp42710a

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. Theories and computational schemes have been developed to predict the thermoelectric figure of merit of organic materials at the first-principles level.