Spectroscopy — Engineering Band Gap and Photoconduction in Semiconducting Metal Organic Frameworks: Metal Node Effect

7 measurement groups · 20 results

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

M-THQ powder series · Powder

DR spectra recorded with Cary 5000 UV-VIS-NIR spectrophotometer; KM plots fit from absorption band maxima to extract indirect band gaps.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-THQ band gap	1.76 eV	—	—	Text Exact Reported	6 · Diffuse reflectance · Figure 2
Fe-THQ band gapMarked as a best value within this paper	1.20 eV	—	—	Text Exact Reported	6 · Diffuse reflectance · Figure 2
Ni-THQ band gap	1.78 eV	—	—	Text Exact Reported	6 · Diffuse reflectance · Figure 2
Zn-THQ band gap	1.81 eV	—	—	Text Exact Reported	6 · Diffuse reflectance · Figure 2

Fe-THQ powder · Powder

Bruker EXELSYS E500 at 77 K; old Fe-THQ stored under air compared with fresh sample stored under N2.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Fresh N2-stored Fe-THQ EPR isotropic g	g_isotropic = 2.36	—	—	Figure Axis Exact Reported	8 · Figure S9 · Figure S9
Old air-stored Fe-THQ EPR isotropic g	g_isotropic = 2.45	—	—	Figure Axis Exact Reported	8 · Figure S9 · Figure S9

M-THQ powder series · Powder

Solid samples measured by ATR-FTIR; broad band near 3000 cm-1 assigned to NH stretching from bound ethylenediamine.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M-THQ FTIR NH stretching band	broad band at 3000 cm-1	—	—	Text Rounded Reported	6 · FTIR · Figure S5

Fe-THQ film on glass · Thin Film

450 nm excitation; white light probe 420-750 nm; film on glass translated to avoid degradation.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Fe-THQ OTA EB kinetic t1	t1 = 0.11 ps; A1 = 66.10%	—	—	SI Table Exact Reported	9 · Table S2 · Table S2
Fe-THQ OTA EB kinetic t2	t2 = 1.21 ps; A2 = 14.70%	—	—	SI Table Exact Reported	9 · Table S2 · Table S2
Fe-THQ OTA EB long-lived t3Marked as a best value within this paper	> 5 ns; A3 = 19.10%	—	>	SI Table Range	9 · Table S2 · Table S2

Ni-THQ film on glass · Thin Film

450 nm excitation; white light probe 420-750 nm; film on glass translated to avoid degradation.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-THQ E1 excited-state absorption	700 nm	—	—	Text Exact Reported	8 · OTA spectroscopy · Figure 3c
Ni-THQ exciton bleach centre	597 nm	—	—	Text Exact Reported	8 · OTA spectroscopy · Figure 3c
Ni-THQ OTA EB kinetic t1	t1 = 0.46 ps; A1 = 61.80%	—	—	SI Table Exact Reported	9 · Table S2 · Table S2
Ni-THQ OTA EB kinetic t2	t2 = 11.15 ps; A2 = 28.90%	—	—	SI Table Exact Reported	9 · Table S2 · Table S2
Ni-THQ OTA EB long-lived t3	> 5 ns; A3 = 9.30%	—	>	SI Table Range	9 · Table S2 · Table S2

Fe-THQ flowing sample stream · Unknown

400 nm optical pump; XANES/difference spectra and kinetics collected at Fe edge; flowing sample stream.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Fe-THQ XTA white-line negative feature energy	8.3463 keV	—	—	Text Exact Reported	10 · XTA spectroscopy · Figure 3e
Fe-THQ XTA positive feature energy	8.3418 keV	—	—	Text Exact Reported	10 · XTA spectroscopy · Figure 3e
Fe-THQ XTA kinetic t1	t1 = 3.87 ns; A1 = 23.2%	—	—	SI Table Exact Reported	9 · Table S3 · Table S3
Fe-THQ XTA kinetic t2	t2 = 0.12 ns; A2 = 66.1%	—	—	SI Table Exact Reported	9 · Table S3 · Table S3
Fe-THQ XTA kinetic t3Marked as a best value within this paper	t3 = 33.9 ns; A3 = 10.7%	—	—	SI Table Exact Reported	9 · Table S3 · Table S3

Ni-THQ flowing sample stream · Unknown

400 nm optical pump; XANES/difference spectra at Ni edge.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source