supplementary figure 2....supplementary figure 7. relaxation of 2h-tas2 compared to experiment...

1

Formula Spacegroup ICSD (ID)TaSe2 194 651950TaS2 194 651092TaS2 164 651089

NbTe2 164 645529NbS2 160 645309NbSe2 194 645369SiTe2 164 652385PtTe2 164 649747PtSe2 164 649589PdTe2 164 649016NiTe2 164 159382IrTe2 164 33934RhTe2 164 650448CoTe2 164 625401HfTe2 164 638959ZrTe2 164 653213TiTe2 164 653071TiSe2 164 173923AlCl2 164 155670

SUPPLEMENTARY TABLE 1. List of 19 metals from Ref. [1] We have only included the materials which crystallizein the 1T, 2H (AB and AA’) or 3R structure with spacegroups 164, 194 and 160, respectively. Note that 2H-TaS2 stacks inthe AA’ structure. Note also that some materials are semiconducting in their monolayer structure but metallic in their bulkstructure which would not be indicated in the data-mining paper. This transition is due to the broadening of the valence andconduction bands.

0 1 2

h̄ω (eV)

10−3

10−2

10−1

100

Ele

ctri

cfie

ldfr

acti

onin

met

al

(a)

Single interface

0 1 2

h̄ω (eV)

10−3

10−2

10−1

100

Ele

ctri

cfie

ldfr

acti

onin

met

al

(b)

Insulator-5nm Metal-Insulator (IMI)

1T-AlCl22H-TaS2

Ag2H-TaS2 (HSE)

HfBrSHfBrS (HSE)

SUPPLEMENTARY FIGURE 1. Electric field fraction in metal and insulator-metal-insulator (IMI) SPP waveg-uides The fraction of the SPP electric field within the metallic structure of the single-interface SPP-waveguide and the thin-filmwaveguide (IMI). (a) Fraction of the electric field of a single interface SPP compared to (b) the electric field fraction of a thinfilm plasmon.

2

4 3 2 1 0 1 2 3 4E - EF

0

1

2

3

4

5

6

DO

S

HSEPBE + scissor = ±0.55 eVPBE

SUPPLEMENTARY FIGURE 2. Calculated DOS for 2H-TaS2 with HSE and PBE By calculating the density of stateswith and without HSE06 we see that the primary effect is to increase the size of the gaps between the conduction bands andother bands. It is also seen that it is possible to reproduce the HSE06 DOS by applying a scissor operator on top of the PBEground state. The effect of HSE on 2H-TaS2 is essentially to increase the size of the gaps isolating the conduction band of2H-TaS2. We have modelled this by a scissor operator on top of PBE which is seen to reproduce the HSE-DOS well.

3

Formula Hull (eV) HOF (eV)HfClO -27.84 -28.58HfClS -19.78 -19.66HfClSe -18.14 -17.62TiClO -24.50 -28.05TiClSe -16.09 -16.58ZrClO -28.13 -30.32TiClS -17.43 -18.51ZrClSe -18.79 -19.31ZrClS -20.29 -21.29HfBrO -23.43 -25.64HfBrSe -13.72 -14.78HfBrS -15.36 -16.94TiBrO -21.84 -24.93ZrBrO -26.50 -27.45TiBrS -14.77 -15.69TiBrSe -13.44 -13.78ZrBrSe -17.16 -16.55ZrBrS -18.66 -18.55HfIO -22.30 -22.35HfISe -12.60 -12.01TiIO -19.63 -21.40HfIS -14.24 -14.05ZrIO -23.08 -24.29TiIS -12.57 -12.90ZrIS -15.24 -15.87TiISe -11.23 -10.99ZrISe -13.74 -13.89

SUPPLEMENTARY TABLE 2. Stability analysis: Calculated heat of formation and hull energies for chalcogen-halogen mixtures The stability analysis of the chalcogen-halogen mixtures as well as for the halides have been based on thematerial’s monolayer stabilities. In this way we are restricting ourselves to materials that are stable in both monolayer and bulkphases. The heat of formation were calculated using mBEEF functional with the corrected reference energies[2]. The monolayerstabilities of the chalcogen-halogen mixtures were evaluated based on the convex hull of the competing phases. The competingphases were determined using the Open Quantum Materials Database (OQMD). The Brillouin zone of the competing bulkphases was sampled with 33a−1x × 33a−1y × 33a−1z k-point sampling where ax, ay and az represent the lattice constants in unitsof Angstrom. The wavefunctions were expanded on the a real space grid with the grid spacing of 0.16 Å. The halides are allstable with respect to standard phases but they are not expected to be stable with respect to the convex hull, even though wehave not investigated this in detail.

4

−0.30 −0.25 −0.20 −0.15 −0.10 −0.05 0.00 0.05 0.10Ealloy − Ehull (eV / atom)

TiClO

TiBrO

TiIO

ZrClO

ZrBrO

ZrIO

HfClO

HfBrO

HfIO

TiClS

TiBrS

TiIS

ZrClS

ZrBrS

ZrIS

HfClS

HfBrS

HfIS

TiClSe

TiBrSe

TiISe

ZrClSe

ZrBrSe

ZrISe

HfClSe

HfBrSe

HfISe

SUPPLEMENTARY FIGURE 3. Stability of chalcogen-halogen mixtures with respect to the convex hull. Thefigure is based on the data in Supplementary Figure 2.

5

SUPPLEMENTARY FIGURE 4. Calculated density of states for the MXY compounds Monolayer (blue) and bulk(green) density of states for the MXY compounds. The bulk materials were relaxed with the optB88-vdW xc-functional.

6

Γ M K Γ

k-vector

−7

−6

−5

−4

−3

−2

−1

0

1

2

3

4E−EF

(eV

)

(a)

0 1 2 3 4 5

h̄ω (eV)

0

2

4

6

8

10

ε(ω

)

Re

Im

(b)

0.5 1.0 1.5 2.0 2.5 3.0 3.5

h̄ω (eV)

10−1

100

101

102

103

104

105

106

107

108

109

1010

FO

MT

O

2H-TaS2

1T-GaCl2

2H-AlBr2

Ag

Au

(c)

SUPPLEMENTARY FIGURE 5. Plasmonic properties of halides Some halides have essentially ideal bandstructures forloss-less plasmonics. For example, GaCl2 has the properties necessary for a loss-less plasmonic metal. It has an intermediateband separated by large gaps which leads to a high interband onset and a sufficiently narrow conduction band (a) which limitintraband losses to lower frequencies. (b) The calculated dielectric shows that losses are essentially zero at frequencies largerthan 1 eV. This is due to its special bandstructure. (c) Figure of merit for the halides for applications within transformationoptics.

7

Γ M K Γ

k-vector

−3

−2

−1

0

1

2

3

E−EF

(eV

)

NO SOC

SOC

(a)

Γ M K Γ

k-vector

−3

−2

−1

0

1

2

3

E−EF

(eV

)

NO SOC

SOC

(b)

SUPPLEMENTARY FIGURE 6. Effect of spin-orbit coupling Bandstructure of (a) 2H-TaS2 and (b) HfBrS with andwithout spin-orbit coupling (SOC). The SOC was calculated non-self-consistently with GPAW which generally is found to besufficient. The general effect is a splitting of the conduction bands at the K-point most significant for 2H-TaS2. The bandwidthof the conduction bands is unchanged and the Fermi-velocities are essentially unchanged. From these results we conclude theSOC to be non-essential for the plasmonic properties of metals included in this study.

11.5 12.0 12.5 13.0 13.5 14.0c (Å)

0.05

0.00

0.05

0.10

E (A

rb. u

nit)

BEEF-vdW: 13.0 ÅoptB88-vdW: 12.04 Å

Expt.: 12.1 Å

SUPPLEMENTARY FIGURE 7. Relaxation of 2H-TaS2 compared to experiment Comparing the performance of thevan der Waals DFT functionals optB88-vdW and BEEF-vdW for predicting the out-of-plane lattice constant of 2H-TaS2. Therelaxation was done by fixing the relative atomic positions within a layer and varying the interlayer distance. The BEEF-vdW functional overestimates the out-of-plane lattice constant by approximately 1 Åcompared to experiment, whereas theoptB88-vdW functional give a more accurate description of the interlayer bonding distance.

8

TiC

lO

ZrC

lO

HfC

lO

TiC

lS

ZrC

lS

HfC

lS

TiC

lSe

ZrC

lSe

HfC

lSe

TiB

rO

ZrB

rO

HfB

rO

TiB

rS

ZrB

rS

HfB

rS

TiB

rSe

ZrB

rSe

HfB

rSe

TiI

O

ZrIO

HfI

O

TiI

S

ZrIS

HfI

S

TiI

Se

ZrIS

e

HfI

Se

12.0

12.5

13.0

13.5

14.0

14.5

15.0

15.5

16.0

16.5

Out

-of-

plan

ela

ttic

eco

nsta

nt(Å

)

SUPPLEMENTARY FIGURE 8. Calculated out-of-plane lattice constant for the chalcogen-halogen 2H-MXY com-pounds The structures were relaxed using the optB88-vdW functional using the same procedure as described in SupplementaryFigure 6.

9

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε

Re εxIm εxRe εzIm εz

−4 −2 0 2 4E − EF (eV)

0.000

0.005

0.010

0.015

0.020

0.025

0.030

0.035

0.040

0.045

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0001

0.0002

0.0003

0.0004

0.0005

0.0006

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

η(e

V)

2H-TaS2 (HSE)

SUPPLEMENTARY FIGURE 9. Data sheet for 2H-TaS2 with HSE06 scissor operator applied Dielectric function (ε),density of states (DOS), joint density of states (JDOS) and scattering rate (η).

10

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.000

0.005

0.010

0.015

0.020

0.025

0.030

0.035

0.040

0.045

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

0.0012

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

η(e

V)

2H-TaS2

SUPPLEMENTARY FIGURE 10. Data sheet for 2H-TaS2 Dielectric function (ε), density of states (DOS), joint density ofstates (JDOS) and scattering rate (η).

11

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.00

0.02

0.04

0.06

0.08

0.10

0.12

0.14

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

0.0012

0.0014

0.0016

0.0018

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.0

0.1

0.2

0.3

0.4

0.5

η(e

V)

Ag

SUPPLEMENTARY FIGURE 11. Data sheet for silver Dielectric function (ε), density of states (DOS), joint density ofstates (JDOS) and scattering rate (η).

12

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.000

0.005

0.010

0.015

0.020

0.025

0.030

0.035

0.040

0.045

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

0.0012

0.0014

0.0016

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

η(e

V)

2H-NbSe2

SUPPLEMENTARY FIGURE 12. Data sheet for 2H-NbSe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

13

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.00

0.01

0.02

0.03

0.04

0.05

0.06

0.07

0.08

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

0.0012

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.0

0.1

0.2

0.3

0.4

0.5

0.6

η(e

V)

1T-CoTe2

SUPPLEMENTARY FIGURE 13. Data sheet for 1T-CoTe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

14

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.000

0.005

0.010

0.015

0.020

0.025

0.030

0.035

0.040

0.045

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0001

0.0002

0.0003

0.0004

0.0005

0.0006

0.0007

0.0008

0.0009

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.00

0.05

0.10

0.15

0.20

0.25

0.30

η(e

V)

1T-IrTe2

SUPPLEMENTARY FIGURE 14. Data sheet for 1T-IrTe2 Dielectric function (ε), density of states (DOS), joint density ofstates (JDOS) and scattering rate (η).

15

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.00

0.01

0.02

0.03

0.04

0.05

0.06

0.07

0.08

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

0.0012

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.0

0.1

0.2

0.3

0.4

0.5

η(e

V)

1T-NiTe2

SUPPLEMENTARY FIGURE 15. Data sheet for 1T-NiTe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

16

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.00

0.01

0.02

0.03

0.04

0.05

0.06

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0001

0.0002

0.0003

0.0004

0.0005

0.0006

0.0007

0.0008

0.0009

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.00

0.05

0.10

0.15

0.20

0.25

η(e

V)

1T-PdTe2

SUPPLEMENTARY FIGURE 16. Data sheet for 1T-PdTe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

17

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.00

0.01

0.02

0.03

0.04

0.05

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0001

0.0002

0.0003

0.0004

0.0005

0.0006

0.0007

0.0008

0.0009

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.00

0.05

0.10

0.15

0.20

0.25

η(e

V)

1T-PtTe2

SUPPLEMENTARY FIGURE 17. Data sheet for 1T-PtTe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

18

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.000

0.005

0.010

0.015

0.020

0.025

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.00000

0.00005

0.00010

0.00015

0.00020

0.00025

0.00030

0.00035

0.00040

0.00045

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.00

0.05

0.10

0.15

0.20

0.25

η(e

V)

1T-SiTe2

SUPPLEMENTARY FIGURE 18. Data sheet for 1T-SiTe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

19

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.00

0.01

0.02

0.03

0.04

0.05

0.06

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

0.0012

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.0

0.1

0.2

0.3

0.4

0.5

η(e

V)

1T-TiTe2

SUPPLEMENTARY FIGURE 19. Data sheet for 1T-TiTe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

20

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.000

0.005

0.010

0.015

0.020

0.025

0.030

0.035

0.040

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.00

0.05

0.10

0.15

0.20

0.25

0.30

η(e

V)

1T-NbTe2

SUPPLEMENTARY FIGURE 20. Data sheet for 1T-NbTe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

21

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.000

0.005

0.010

0.015

0.020

0.025

0.030

0.035

0.040

0.045

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.00

0.05

0.10

0.15

0.20

0.25

0.30

η(e

V)

1T-ZrTe2

SUPPLEMENTARY FIGURE 21. Data sheet for 1T-ZrTe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

22

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.000

0.005

0.010

0.015

0.020

0.025

0.030

0.035

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0001

0.0002

0.0003

0.0004

0.0005

0.0006

0.0007

0.0008

0.0009

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.00

0.05

0.10

0.15

0.20

0.25

0.30

η(e

V)

1T-HfTe2

SUPPLEMENTARY FIGURE 22. Data sheet for 1T-HfTe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

23

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.000

0.005

0.010

0.015

0.020

0.025

0.030

0.035

0.040

0.045

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0001

0.0002

0.0003

0.0004

0.0005

0.0006

0.0007

0.0008

0.0009

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.00

0.05

0.10

0.15

0.20

0.25

0.30

0.35

0.40

η(e

V)

1T-RhTe2

SUPPLEMENTARY FIGURE 23. Data sheet for 1T-RhTe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

24

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.00

0.01

0.02

0.03

0.04

0.05

0.06

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

0.0012

0.0014

0.0016

0.0018

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

η(e

V)

1T-TiSe2

SUPPLEMENTARY FIGURE 24. Data sheet for 1T-TiSe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

25

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.00

0.01

0.02

0.03

0.04

0.05

0.06

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.00

0.05

0.10

0.15

0.20

0.25

0.30

0.35

η(e

V)

1T-PtSe2

SUPPLEMENTARY FIGURE 25. Data sheet for 1T-PtSe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

26

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.00

0.01

0.02

0.03

0.04

0.05

0.06

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

0.0012

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.00

0.05

0.10

0.15

0.20

0.25

0.30

0.35

0.40

η(e

V)

1T-TaS2

SUPPLEMENTARY FIGURE 26. Data sheet for 1T-TaS2 Dielectric function (ε), density of states (DOS), joint density ofstates (JDOS) and scattering rate (η).

27

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.000

0.005

0.010

0.015

0.020

0.025

0.030

0.035

0.040

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

0.0012

0.0014

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.0

0.1

0.2

0.3

0.4

0.5

η(e

V)

2H-TaSe2

SUPPLEMENTARY FIGURE 27. Data sheet for 2H-TaSe2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

28

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.000

0.005

0.010

0.015

0.020

0.025

0.030

0.035

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.00000

0.00005

0.00010

0.00015

0.00020

0.00025

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.0

0.1

0.2

0.3

0.4

0.5

0.6

η(e

V)

1T-AlCl2

SUPPLEMENTARY FIGURE 28. Data sheet for 1T-AlCl2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

29

1 2 3 4 5

h̄ω (eV)

−30

−20

−10

0

10

20

30

ε


−4 −2 0 2 4E − EF (eV)

0.00

0.01

0.02

0.03

0.04

0.05

0.06

DO

S(Å−

3)

0 1 2 3 4 5

h̄ω (eV)

0.0000

0.0002

0.0004

0.0006

0.0008

0.0010

0.0012

0.0014

0.0016

0.0018

JDO

S(Å−

6)

0 1 2 3 4 5

h̄ω (eV)

0.0

0.2

0.4

0.6

0.8

1.0

η(e

V)

3R-NbS2

SUPPLEMENTARY FIGURE 29. Data sheet for 3R-NbS2 Dielectric function (ε), density of states (DOS), joint densityof states (JDOS) and scattering rate (η).

30

SUPPLEMENTARY REFERENCES

[1] Lebègue, S., Björkman, T., Klintenberg, M., Nieminen, R. M. & Eriksson, O. Two-dimensional materials from data filteringand Ab Initio calculations. Physical Review X 3, 1–7 (2013).

[2] Pandey, M. & Jacobsen, K. W. Heats of formation of solids with error estimation: The mBEEF functional with and withoutfitted reference energies. Physical Review B 91, 235201 (2015).

Supplementary References

supplementary figure 2....supplementary figure 7. relaxation of 2h-tas2 compared to experiment...

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