%0 Journal Article
%A Momida, Hiroyoshi
%A Bihlmayer, Gustav
%A Blügel, Stefan
%A Segawa, Kouji
%A Ando, Yoichi
%A Oguchi, Tamio
%T Topological interface states in the natural heterostructure (PbSe) 5 ( Bi 2 Se 3 ) 6 with Bi Pb defects
%J Physical review / B
%V 97
%N 3
%@ 2469-9950
%C Woodbury, NY
%I Inst.
%M FZJ-2018-00310
%P 035113
%D 2018
%X We study theoretically the electronic band structure of (PbSe)5(Bi2Se3)6, which consists of an ordinary insulator PbSe and a topological insulator Bi2Se3. The first-principles calculations show that this material has a gapped Dirac-cone energy dispersion inside the bulk, which originates from the topological states of Bi2Se3 layers encapsulated by PbSe layers. Furthermore, we calculate the band structures of (BixPb1−xSe)5(Bi2Se3)6 with BiPb antisite defects included in the PbSe layers. The result shows that a high density of BiPb defects can exist in real materials, consistent with the experimentally estimated x of more than 30%. The BiPb defects strongly modify the band alignment between Bi2Se3 and PbSe layers, while the topological interface states of Bi2Se3 are kept as a gapped Dirac-cone-like dispersion.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000419615100002
%R 10.1103/PhysRevB.97.035113
%U https://juser.fz-juelich.de/record/842026