Contents: (Adv. Funct. Mater. 28/2019)

Complex Band Structures and Lattice Dynamics of Bi 2 Te 3 -Based Compounds and Solid Solutions The key factors in the first-principles calculations for (Bi 1-x Sb x ) 2 (Te 1-y Se y ) 3 are reviewed. Local-density approximation is more accurate in the band structure calculations of relaxed Te-based compounds due to the reasonable treatment in van der Waals force. The modified Becke-Johnson correction is needed for Bi 2 Se 3 . The low lattice thermal conductivities of Bi 2 Te 3 -based compounds are related to the low group velocity and lifetime.