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Thermoelectric performance is of interest for numerous applications such aswaste heat recovery and solid state energy conversion, and will be seen to beclosely connected to topological insulator behavior. In this context we herereport first principles transport and defect calculations forBi$_{2}$Te$_{2}$Se in relation to Bi$_{2}$Te$_{3}$. The two compounds are foundto contain remarkably different electronic structures in spite of beingisostructural and isoelectronic. We discuss these results in terms of thetopological insulator characteristics of these compounds.

Connecting thermoelectric performance and topological-insulator behavior: Bi$_2$Te$_3$ and Bi$_{2}$Te$_{2}$Se from first principles