Connecting thermoelectric performance and topological-insulator   behavior: Bi$_2$Te$_3$ and Bi$_{2}$Te$_{2}$Se from first principles
  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 Bi$_{2}$Te$_{2}$Se in relation to Bi$_{2}$Te$_{3}$. 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. 
Hongliang Shi, David Parker, Mao-Hua Du and David J. Singh
cond-mat.mtrl-sci