Supplemental material for

Two-Dimensional Topological Insulators in Group 11 Chalcogenide

Compounds: M2Te (M=Cu, Ag)

Yandong Ma1.2*, Liangzhi Kou3, Ying Dai4, and Thomas Heine1,2*

1
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, 04103
Leipzig, Germany
2
Department of Physics and Earth Sciences, Jacobs University Bremen, Campus Ring 1, 28759 Bremen,
Germany
3
School of Chemistry, Physics and Mechanical Engineering Faculty, Queensland University of Technology,
Garden Point Campus, QLD 4001, Brisbane, Australia
4
School of Physics, Shandong University, Shandanan Str. 27, 250100 Jinan, People's Republic of China

*Corresponding author: myd1987@gmail.com (Y.M.); thomas.heine@uni-leipzig.de (T.H.)

Figure S1. Phonon band dispersion of (a) Cu2Te and (b) Ag2Te 2D crystals. We can see that, other
than a small negative value near the Γ point, we find no trace of imaginary frequencies in the Brillouin
zone. This is due to the difficulty of achieving numerical convergence for the flexural phonon
branch, which appears to be a common issue in first-principles calculations for 2D materials [Phys.
Rev. B 2014, 89, 205416]. Therefore, Cu2Te/Ag2Te 2D crystals are dynamically stable. Snapshots of
atomic configurations of (c) Cu2Te and (d) Ag2Te 2D crystals at the end of the molecules dynamic
simulation (T=300 K) with a time step of 1 fs (with annealing time of 1 ps). The simulated
supercells are marked by blue dashed lines. From (c, d) we can see that there is neither structure
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disruption nor structure reconstruction in all these systems, indicating that they are thermally stable.

Figure S2. Magnified views of band structures of Cu2Te and Ag2Te 2D crystals around Fermi level.
The horizontal dashed lines indicate Fermi level.

Figure S3. Magnified views of band structures of (a) Cu2Te and (b) Ag2Te nanoribbons cutting
along x-direction. Magnified views of band structures of (a) Cu2Te and (b) Ag2Te nanoribbons
cutting along y-direction.

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Figure S4. Band structures of Ag2Te without and with SOC under the strain of (a) -6%, (b) -4%, (c)
-2%, (d) 2%, (e) 4% and (f) 6%. The horizontal dashed lines indicate Fermi level.

Figure S5. Band structures of Au2Te 2D crystal without and with SOC. The horizontal dashed lines
indicate Fermi level.

Figure S6. Band structures of (a) Cu2Te and (b) Ag2Te bilayers without and with SOC. The
horizontal dashed indicate Fermi level.

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Figure S7. Band structures of planar phase (a) Cu2Te and (b) Ag2Te 2D crystals without and with
SOC. The horizontal dashed indicate Fermi level.

Table S1. The parities of the fourteen occupied bands at Γ and M points for the planar phase Cu2Te
and Ag2Te 2D crystals. The product of parities at each k point is given in the brackets.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 P
Γ + - - + + - - - + + + - + - (-)
Cu2Te
M + - - + - + - + - + - + - - (+)

Γ + - - + - + + - + + - - + - (-)
Ag2Te
M + - - + - + + + - - + - - - (+)

Figure S8. (a) Schematic ribbon model cutting along x-direction and the corresponding edge states
of the planar phase (b) Cu2Te and (c) Ag2Te 2D crystals. (d) Schematic ribbon model cutting along
y-direction and the corresponding edge states of the planar phase (e) Cu2Te and (f) Ag2Te 2D
crystals. The horizontal dashed lines indicate Fermi level.

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Figure S9. Band structures of planar phase Cu2Te without and with SOC under the strain of (a) -6%,
(b) -4%, (c) -2%, (d) 2%, (e) 4% and (f) 6%. The horizontal dashed lines indicate Fermi level.

Figure S10. Band structures of planar phase Ag2Te without and with SOC under the strain of (a)
-6%, (b) -4%, (c) -2%, (d) 2%, (e) 4% and (f) 6%. The horizontal dashed lines indicate Fermi level.