Connecting thermoelectric performance and topological-insulator behavior: Bi₂Te₃ and Bi₂Te₂Se from first principles

الأصل · EN

Thermoelectric performance is of interest for numerous applications such as waste heat recovery and solid state energy conversion, and will be seen to be closely connected to topological insulator behavior. In this context we here report first principles transport and defect calculations for Bi₂Te₂Se in relation to Bi₂Te₃. The two compounds are found to contain remarkably different electronic structures in spite of being isostructural and isoelectronic. We discuss these results in terms of the topological insulator characteristics of these compounds.