Topological electronic structure and Weyl semimetal in the TlBiSe$_2$ class of semiconductors

Bahadur Singh; Ashutosh Sharma; H. Lin; M. Z. Hasan; R. Prasad; A. Bansil

doi:10.1103/PhysRevB.86.115208

paper

Topological electronic structure and Weyl semimetal in the TlBiSe $_{2}$ class of semiconductors

arXiv:1209.5896 · doi:10.1103/PhysRevB.86.115208

Abstract

We present an analysis of bulk and surface electronic structures of thallium based ternary III-V-VI $_{2}$ series of compounds TlMQ $_{2}$ , where M=Bi or Sb and Q=S, Se or Te, using the ab initio density functional theory framework. Based on parity analysis and (111) surface electronic structure, we predict TlSbSe $_{2}$ , TlSbTe $_{2}$ , TlBiSe $_{2}$ and TlBiTe $_{2}$ to be non-trivial topological insulators with a single Dirac cone at the $Γ$ -point, and TlSbS $_{2}$ and TlBiS $_{2}$ to be trivial band insulators. Our predicted topological phases agree well with available angle-resolved photoemission spectroscopy (ARPES) measurements, in particular the topological phase changes between TlBiSe $_{2}$ and TlBiS $_{2}$ . Moreover, we propose that Weyl semimetal can be realized at the topological critical point in TlBi(S $_{1 - x}$ Se $_{x}$ ) $_{2}$ and TlBi(S $_{1 - x}$ Te $_{x}$ ) $_{2}$ alloys by breaking the inversion symmetry in the layer by layer growth in the order of Tl-Se(Te)-Bi-S, yielding six Dirac cones centered along the $Γ - L$ directions in the bulk band structure.

arXiv comment9 pages, 10 figures,Accepted for publication in Physical Review B (2012)

Topological electronic structure and Weyl semimetal in the TlBiSe $_{2}$ class of semiconductors

Abstract

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Topological electronic structure and Weyl semimetal in the TlBiSe2​ class of semiconductors

Abstract

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Cited by in corpus (86)

Topological electronic structure and Weyl semimetal in the TlBiSe $_{2}$ class of semiconductors