Electrical Transport — Tunable Electrical Conductivity of Flexible Metal-Organic Frameworks

5 measurement groups · 53 results

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

HSE06 electronic band-structure calculation; CBM dispersion and electron effective mass

Co(NDIDP) computational model · Model

Band paths Gamma-X and Gamma-Z; lp, int1, int2, np, exp, and sq configurations considered.

Atmosphere: in silico
Context: model_system
Measurement source: 259 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Figure 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co(NDIDP)-exp CBM dispersion Gamma-Z	280 meV	—	—	Text Exact Reported	261 · Further Exploration of Configuration-Dependent CT · Figure 6 and Figure S13
Co(NDIDP)-exp band gap	Eg = 1.73 eV	—	—	Text Exact Reported	261 · Further Exploration of Configuration-Dependent CT · Figure S13
Co(NDIDP)-exp electron effective mass Gamma-Z	me* = 0.91m0	—	—	Text Exact Reported	261 · Further Exploration of Configuration-Dependent CT · Figure 6 and Figure S13
Co(NDIDP)-int1 CBM dispersion Gamma-X	5 meV	—	—	Text Exact Reported	261 · Further Exploration of Configuration-Dependent CT · Figure 6
Co(NDIDP)-int1 CBM dispersion Gamma-Z	181 meV	—	—	Text Exact Reported	261 · Further Exploration of Configuration-Dependent CT · Figure 6
Co(NDIDP)-int2 CBM dispersion Gamma-X	85 meV	—	—	Text Exact Reported	261 · Further Exploration of Configuration-Dependent CT · Figure 6
Co(NDIDP)-int2 CBM dispersion Gamma-Z	86 meV	—	—	Text Exact Reported	261 · Further Exploration of Configuration-Dependent CT · Figure 6
Co(NDIDP)-lp CBM dispersion Gamma-Z	130 meV	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Co(NDIDP)-lp band gap	Eg = 1.78 eV	—	—	Text Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Figure 5
Co(NDIDP)-lp electron effective mass Gamma-Z	me* = 2.76m0	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Co(NDIDP)-np CBM dispersion Gamma-X	121 meV	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Co(NDIDP)-np CBM dispersion Gamma-Z	211 meV	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Co(NDIDP)-np band gap	Eg = 1.58 eV	—	—	Text Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Figure 5
Co(NDIDP)-np electron effective mass Gamma-X	me* = 2.36m0	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Co(NDIDP)-np electron effective mass Gamma-Z	me* = 1.64m0	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Co(NDIDP)-sq CBM dispersion Gamma-X	330 meV	—	—	Text Exact Reported	261 · Further Exploration of Configuration-Dependent CT · Figure 6
Co(NDIDP)-sq CBM dispersion Gamma-ZMarked as a best value within this paper	738 meV	—	—	Text Exact Reported	261 · Further Exploration of Configuration-Dependent CT · Figure 6
Co(NDIDP)-sq Gamma-Z dispersion enhancement versus np	factor of 3.5	—	—	Text Rounded Reported	261 · Further Exploration of Configuration-Dependent CT · Figure 6
Co(NDIDP)-sq band gap	Eg = 1.00 eV	—	—	Text Exact Reported	262 · Further Exploration of Configuration-Dependent CT · Figure S13
Co(NDIDP)-sq electron effective mass Gamma-X	me* = 1.84m0	—	—	Text Exact Reported	261 · Further Exploration of Configuration-Dependent CT · Figure 6
Co(NDIDP)-sq electron effective mass Gamma-ZMarked as a best value within this paper	me* = 0.37m0	—	—	Text Exact Reported	261 · Further Exploration of Configuration-Dependent CT · Figure 6
Maximum band-dispersion increase between configurationsMarked as a best value within this paper	up to 5.7-fold increase	—	—	Text Rounded Reported	262 · Conclusions
Maximum effective-mass reduction between configurationsMarked as a best value within this paper	7.5-fold reduction in effective carrier mass	—	—	Text Rounded Reported	262 · Conclusions

PBE+U-D3(BJ) geometry optimisation plus band-structure calculation

Zn(NDIDP) computational model · Model

Ueff values 7.5 eV for Zn, 3.3 eV for Co, 4.0 eV for Fe; lp and np phases compared.

Atmosphere: in silico
Context: model_system
Measurement source: S37 · Calculations at the DFT+U Theory-Level · Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT+U Co(NDIDP)-np electron effective mass Gamma-Z	me* = 1.71m0	—	—	SI Table Exact Reported	S37 · Calculations at the DFT+U Theory-Level · Table S4
DFT+U Fe(NDIDP)-np CBM dispersion Gamma-X	128 meV	—	—	SI Table Exact Reported	S37 · Calculations at the DFT+U Theory-Level · Table S4
DFT+U Fe(NDIDP)-np CBM dispersion Gamma-Z	165 meV	—	—	SI Table Exact Reported	S37 · Calculations at the DFT+U Theory-Level · Table S4
DFT+U Zn(NDIDP)-lp CBM dispersion Gamma-Z	5 meV	—	—	SI Table Exact Reported	S37 · Calculations at the DFT+U Theory-Level · Table S4
DFT+U Zn(NDIDP)-np CBM dispersion Gamma-X	87 meV	—	—	SI Table Exact Reported	S37 · Calculations at the DFT+U Theory-Level · Table S4
DFT+U Zn(NDIDP)-np CBM dispersion Gamma-Z	179 meV	—	—	SI Table Exact Reported	S37 · Calculations at the DFT+U Theory-Level · Table S4

HSE06 electronic band-structure calculation; CBM dispersion and electron effective mass

Fe(NDIDP) computational model · Model

Band paths Gamma-X and Gamma-Z corresponding to x- and z-axial directions.

Atmosphere: in silico
Context: model_system
Measurement source: 260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1 and Figure S9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Fe(NDIDP)-lp CBM dispersion Gamma-Z	212 meV	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Fe(NDIDP)-lp band gap	Eg = 0.54 eV	—	—	Text Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Figure S9
Fe(NDIDP)-lp electron effective mass Gamma-Z	me* = 1.71m0	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Fe(NDIDP)-np CBM dispersion Gamma-X	403 meV	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Fe(NDIDP)-np CBM dispersion Gamma-Z	633 meV	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Fe(NDIDP)-np band gap	Eg = 0.16 eV	—	—	Text Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Figure S9
Fe(NDIDP)-np electron effective mass Gamma-X	me* = 1.17m0	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Fe(NDIDP)-np electron effective mass Gamma-Z	me* = 0.73m0	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1

HSE06 electronic band-structure calculation; CBM dispersion and electron effective mass

Zn(NDIDP) computational model · Model

Band paths Gamma-X and Gamma-Z corresponding to x- and z-axial directions.

Atmosphere: in silico
Context: model_system
Measurement source: 260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1 and Figure S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Zn(NDIDP)-lp CBM dispersion Gamma-Z	83 meV	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Zn(NDIDP)-lp band gap	Eg = 2.39 eV	—	—	Text Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Figure S8
Zn(NDIDP)-lp electron effective mass Gamma-Z	me* = 4.37m0	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Zn(NDIDP)-np CBM dispersion Gamma-X	73 meV	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Zn(NDIDP)-np CBM dispersion Gamma-Z	200 meV	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Zn(NDIDP)-np band gap	Eg = 2.20 eV	—	—	Text Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Figure S8
Zn(NDIDP)-np electron effective mass Gamma-X	me* = 3.02m0	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1
Zn(NDIDP)-np electron effective mass Gamma-Z	me* = 1.51m0	—	—	Table Exact Reported	260 · Electrical Conductivity of M(NDIDP) and Configuration-Dependent CT · Table 1

Computed electronic band structures and PDOS

Zn(NDIDP)-CH3 computational model · Model

Experimentally observed lp phase and computationally predicted np phase of Zn(NDIDP)-CH3.

Atmosphere: in silico
Context: model_system
Measurement source: S28 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S23

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Zn(NDIDP)-CH3-lp CBM dispersion Gamma-Z	123 meV	—	—	Text Exact Reported	S28 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S23
Zn(NDIDP)-CH3-lp band gap	Eg = 2.05 eV	—	—	Text Exact Reported	S28 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S23
Zn(NDIDP)-CH3-lp electron effective mass Gamma-Z	me* = 4.37m0	—	—	Text Exact Reported	S28 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S23
Zn(NDIDP)-CH3-np CBM dispersion Gamma-X	45 meV	—	—	Text Exact Reported	S28 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S23
Zn(NDIDP)-CH3-np CBM dispersion Gamma-Z	264 meV	—	—	Text Exact Reported	S28 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S23
Zn(NDIDP)-CH3-np band gap	Eg = 1.70 eV	—	—	Text Exact Reported	S28 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S23
Zn(NDIDP)-CH3-np electron effective mass Gamma-X	me* = 6.68m0	—	—	Text Exact Reported	S28 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S23
Zn(NDIDP)-CH3-np electron effective mass Gamma-Z	me* = 0.84m0	—	—	Text Exact Reported	S28 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S23