supplementary figure 2....supplementary figure 7. relaxation of 2h-tas2 compared to experiment...
TRANSCRIPT
-
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.
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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.
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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.
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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.
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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.
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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.
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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
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
0.0002
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
Re εxIm εxRe εzIm εz
−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
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
0.0002
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
Re εxIm εxRe εzIm εz
−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
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
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
Re εxIm εxRe εzIm εz
−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
Re εxIm εxRe εzIm εz
−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
Re εxIm εxRe εzIm εz
−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
Re εxIm εxRe εzIm εz
−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
Re εxIm εxRe εzIm εz
−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
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
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
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
0.0002
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
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
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
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
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
Re εxIm εxRe εzIm εz
−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
Re εxIm εxRe εzIm εz
−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
Re εxIm εxRe εzIm εz
−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
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
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
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
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
Re εxIm εxRe εzIm εz
−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