TY - JOUR
T1 - Topological electronic structure and Weyl semimetal in the TlBiSe 2 class of semiconductors
AU - Singh, Bahadur
AU - Sharma, Ashutosh
AU - Lin, H.
AU - Hasan, M. Z.
AU - Prasad, R.
AU - Bansil, A.
PY - 2012/9/18
Y1 - 2012/9/18
N2 - 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 nontrivial 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 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-xSe x) 2 and TlBi(S 1-xTe x) 2 alloys by breaking the inversion symmetry in the layer-by-layer growth in the order Tl-Se(Te)-Bi-S, yielding six Dirac cones centered along the Γ-L directions in the bulk band structure.
AB - 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 nontrivial 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 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-xSe x) 2 and TlBi(S 1-xTe x) 2 alloys by breaking the inversion symmetry in the layer-by-layer growth in the order Tl-Se(Te)-Bi-S, yielding six Dirac cones centered along the Γ-L directions in the bulk band structure.
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U2 - 10.1103/PhysRevB.86.115208
DO - 10.1103/PhysRevB.86.115208
M3 - Article
AN - SCOPUS:84867032742
SN - 1098-0121
VL - 86
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 11
M1 - 115208
ER -