The utilization of waste heat can be achieved through thermoelectric materials, which generate electricity from a temperature gradient or vice versa. Thermoelectric application is vast, but one example is within vehicle exhausts to improve fuel efficiency. Such examples have been implemented by BMW, Chevrolet, and Ford. The efficiency at which these materials transfer heat and/or generate a current can be quantified by the thermoelectric figure of merit (ZT value). Some commonly studied thermoelectric materials are skutterudites, oxides, lead tellurides, and bismuth tellurides. Bi2Te3 and its alloys have one of the highest ZT values, about 1.4, at room temperature. WIEN2k and Boltztrap can be used to characterize the electronic structure and transport properties of pure and iodine substituted Bi2Te3 to obtain the thermoelectric figure of merit. WIEN2k utilizes the full-potential linearized-augmented plane wave(FP-LAPW) method of Density Functional Theory(DFT). We hypothesize that iodine's similar atomic radii and electron structure would make it a viable candidate for substitution because the higher electron count would improve the electrical conductivity, resulting in an increased ZT value. Here, band structure, density of states, and thermoelectric properties of pure and iodine substituted Bi2Te3 are reported.

Thermoelectric properties of iodine-substituted bismuth telluride using WIEN2k

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.