Thermoelectric — 2D Single-Layer π-Conjugated Nickel Bis(dithiolene) Complex: A Good-Electron-Poor-Phonon Thermoelectric Material

4 measurement groups · 33 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Boltzmann transport equation in single-mode relaxation time approximation

perfect monolayer MoS2 model · Model

Electron transport coefficients calculated versus chemical potential, temperature and n-type carrier concentration; electron-phonon scattering included.

Temperature: 200-500 K; table values at 300 K
Atmosphere: vacuum model
Geometry: 2D monolayer with 0.615 nm effective thickness
Context: pristine model comparator
Measurement source: 6 · 2.3 Charge Transport and Thermoelectric Performance · Figure 3; Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
electronic thermal conductivity at peak zT doping	0.68 W m^-1 K^-1	—	—	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
lattice thermal conductivity literature range used for zT	40-110 W m^-1 K^-1	—	range	Table Range	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
highest reported electron mobility comparatorMarked as a best value within this paper	127 cm^2 V^-1 s^-1	—	—	Text Exact Reported	5 · 2.3 Charge Transport and Thermoelectric Performance
2D carrier concentration at peak zTMarked as a best value within this paper	5.1 x 10^12 cm^-2	5100000000000 cm^-2	approximately	Text Approximate	5 · 2.3 Charge Transport and Thermoelectric Performance
n-type carrier concentration at peak zTMarked as a best value within this paper	8.29 x 10^19 cm^-3	82900000000000000000 cm^-3	approximately in text, exact in Table 2	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
power factor at peak zT dopingMarked as a best value within this paper	48 microW cm^-1 K^-2	—	—	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
Seebeck coefficient at n3D = 10^19 cm^-3	-353 microV K^-1 at 300 K	—	—	Text Exact Reported	5 · 2.3 Charge Transport and Thermoelectric Performance
electrical conductivity at peak zT doping	0.15 x 10^3 S cm^-1	150 S cm^-1	—	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
electron mobility at peak zT doping	113 cm^2 V^-1 s^-1	—	—	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
Seebeck coefficient at peak zT doping	-179 microV K^-1	—	—	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
estimated zT at peak dopingMarked as a best value within this paper	0.01-0.03	—	range	Table Range	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2

Boltzmann transport equation in single-mode relaxation time approximation

perfect monolayer (NiC4S4)n model nanosheet · Model

Electron transport coefficients calculated versus chemical potential, temperature and n-type carrier concentration; electron-phonon scattering included.

Temperature: 200-500 K; table values at 300 K
Atmosphere: vacuum model
Geometry: 2D monolayer with 0.32 nm effective thickness
Context: pristine model system
Measurement source: 5 · 2.3 Charge Transport and Thermoelectric Performance · Figure 3; Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
maximum reported electron mobility at 300 KMarked as a best value within this paper	as high as 894 cm^2 V^-1 s^-1 at 300 K	—	—	Text Exact Reported	5 · 2.3 Charge Transport and Thermoelectric Performance · Figure 3a
p-type carrier mobility	2 cm^2 V^-1 s^-1	—	—	Text Exact Reported	5 · 2.3 Charge Transport and Thermoelectric Performance
chemical potential offset at peak zTMarked as a best value within this paper	25 meV below CBM	—	—	Text Exact Reported	5 · 2.3 Charge Transport and Thermoelectric Performance
2D carrier concentration at peak zTMarked as a best value within this paper	0.39 x 10^12 cm^-2	390000000000 cm^-2	approximately	Text Approximate	5 · 2.3 Charge Transport and Thermoelectric Performance
n-type carrier concentration at peak zTMarked as a best value within this paper	1.23 x 10^19 cm^-3	12300000000000000000 cm^-3	approximately in text, exact in Table 2	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
Table 2 power factor at peak zT dopingMarked as a best value within this paper	72 microW cm^-1 K^-2	—	—	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
peak power factor at 300 KMarked as a best value within this paper	73 microW cm^-1 K^-2	—	—	Text Exact Reported	2 · Introduction
peak figure of merit zT at 300 KMarked as a best value within this paper	0.92	—	—	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
Seebeck coefficient at n3D = 10^19 cm^-3	-239 microV K^-1 at 300 K	—	—	Text Exact Reported	5 · 2.3 Charge Transport and Thermoelectric Performance
electrical conductivity at peak zT dopingMarked as a best value within this paper	1.44 x 10^3 S cm^-1	1440 S cm^-1	—	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
electronic thermal conductivity at peak zT doping	0.30 W m^-1 K^-1	—	—	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
electron mobility at peak zT doping	733 cm^2 V^-1 s^-1	—	—	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2
Seebeck coefficient at peak zT doping	-224 microV K^-1	—	—	Table Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance · Table 2

BTE with bare Coulomb charged impurity scattering

perfect monolayer MoS2 model · Model

Effective impurity density of 2 x 10^11 cm^-2 used to compare calculated MoS2 transport with experimental monolayer MoS2 context.

Temperature: 300 K where comparison discussed
Atmosphere: vacuum model
Geometry: 2D monolayer
Context: impurity-scattering model on pristine structure
Measurement source: 7 · 2.3 Charge Transport and Thermoelectric Performance · Figure 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
effective bare Coulomb impurity density used for MoS2 fit	2 x 10^11 cm^-2	200000000000 cm^-2	—	Text Exact Reported	7 · 2.3 Charge Transport and Thermoelectric Performance · Figure 4
calculated MoS2 mobility at literature doping without impurity correction	108 cm^2 V^-1 s^-1	—	—	Text Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance
calculated MoS2 power factor at literature doping without impurity correction	47 microW cm^-1 K^-2	—	—	Text Exact Reported	6 · 2.3 Charge Transport and Thermoelectric Performance
calculated MoS2 mobility with impurity fit	41 cm^2 V^-1 s^-1	—	—	Text Exact Reported	7 · 2.3 Charge Transport and Thermoelectric Performance · Figure 4
calculated MoS2 power factor with impurity fit	23 microW cm^-1 K^-2	—	—	Text Exact Reported	7 · 2.3 Charge Transport and Thermoelectric Performance · Figure 4
calculated MoS2 Seebeck coefficient with impurity fit	-170 microV K^-1	—	—	Text Exact Reported	7 · 2.3 Charge Transport and Thermoelectric Performance · Figure 4
literature experimental MoS2 electron concentration comparator	1.2 x 10^20 cm^-3	120000000000000000000 cm^-3	approximately	Text Approximate	6 · 2.3 Charge Transport and Thermoelectric Performance
literature experimental MoS2 power factor comparator	30 microW cm^-1 K^-2	—	reasonably high	Text Approximate	6 · 2.3 Charge Transport and Thermoelectric Performance

BTE with bare Coulomb charged impurity scattering

perfect monolayer (NiC4S4)n model nanosheet · Model

Different effective impurity densities added to electron-phonon scattering; values discussed at effective impurity density 2 x 10^11 cm^-2.

Temperature: 300 K where peak values discussed
Atmosphere: vacuum model
Geometry: 2D monolayer
Context: impurity-scattering model on pristine structure
Measurement source: 7 · 2.3 Charge Transport and Thermoelectric Performance · Figure 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
peak power factor with effective impurity density 2 x 10^11 cm^-2	7.4 microW cm^-1 K^-2	—	—	Text Exact Reported	7 · 2.3 Charge Transport and Thermoelectric Performance · Figure 4b