Spectroscopy — Direct Evidence of Photoinduced Charge Transport Mechanism in 2D Conductive Metal Organic Frameworks

9 measurement groups · 29 results

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

FTIR and diffuse reflectance UV-visible-near IR spectroscopy

Infrared spectroscopy UV-visible and optical absorption spectroscopy

Cu-THQ powder · Powder

Solid samples measured by ATR FTIR and Cary 5000 UV-VIS-NIR diffuse reflectance; Cu-THQ, Cu/Zn-THQ and THQ ligand compared, with Zn-THQ diffuse reflectance in SI.

Geometry: Solid-state spectroscopy
Context: Frameworks and ligand control.
Measurement source: 21051 · Standard Characterization · Figure 1a,b; Figure S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-containing M-THQ near-IR absorption threshold	additional broad absorption in near IR region (>900 nm) of M-THQ spectra	—	—	Text Approximate	21052 · 3.1. Synthesis and Characterization of M-THQ · Figure 1b; Figure S1
M-THQ broad NH stretch	new broad band at 3000 cm^-1	—	—	Text Approximate	21052 · 3.1. Synthesis and Characterization of M-THQ · Figure 1a
THQ ligand C=O stretch	1700 cm^-1	—	—	Text Rounded Reported	21052 · 3.1. Synthesis and Characterization of M-THQ · Figure 1a
THQ ligand O-H stretch	3350 cm^-1	—	—	Text Rounded Reported	21052 · 3.1. Synthesis and Characterization of M-THQ · Figure 1a

Femtosecond optical transient absorption (OTA) spectroscopy

Transient absorption spectroscopy

Cu-THQ film on glass for OTA · Thin Film

450 nm pump, 0.75 uJ/pulse; white-light probe 420-750 nm; film on glass translated continuously.

Geometry: Film on glass substrate
Context: Pristine Cu-THQ photocarrier dynamics.
Measurement source: 21051 · Femtosecond Optical Transient Absorption (OTA) Spectroscopy · Figure 2; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-THQ E1 absorption wavelength region	positive feature at >700 nm	—	—	Text Approximate	21053 · 3.2. CT Mechanism by Probing Exciton Dynamics using OTA · Figure 2a
Cu-THQ E2/short-wavelength EB feature	EB at approximately 525 nm evolves to be positive after 5 ps	—	—	Text Approximate	21053 · 3.2. CT Mechanism by Probing Exciton Dynamics using OTA · Figure 2
Cu-THQ exciton bleach centre	EB band centred at 620 nm	—	—	Text Rounded Reported	21053 · 3.2. CT Mechanism by Probing Exciton Dynamics using OTA · Figure 2a,b
Cu-THQ OTA exciton-bleach fit tau1	0.4 ps	—	—	SI Table Exact Reported	S5 · Supplementary tables · Table S1
Cu-THQ OTA exciton-bleach fit tau2	8.2 ps	—	—	SI Table Exact Reported	S5 · Supplementary tables · Table S1
Cu-THQ OTA exciton-bleach fit tau3	>>5 ns	—	lower bound; much longer than 5 ns OTA window	SI Table Range	S5 · Supplementary tables · Table S1

Femtosecond optical transient absorption (OTA) spectroscopy

Transient absorption spectroscopy

Cu/Zn-THQ film on glass for OTA · Thin Film

450 nm excitation; Cu/Zn-THQ OTA spectra and exciton-bleach kinetics compared with Cu-THQ.

Geometry: Film on glass substrate
Context: Mixed-metal Cu/Zn-THQ photocarrier dynamics.
Measurement source: 21053 · 3.2. CT Mechanism by Probing Exciton Dynamics using OTA · Figure 2c,d; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu/Zn-THQ OTA exciton-bleach fit tau1	0.4 ps	—	—	SI Table Exact Reported	S5 · Supplementary tables · Table S1
Cu/Zn-THQ OTA exciton-bleach fit tau2	17.0 ps	—	—	SI Table Exact Reported	S5 · Supplementary tables · Table S1
Cu/Zn-THQ OTA exciton-bleach fit tau3	>>5 ns	—	lower bound; much longer than 5 ns OTA window	SI Table Range	S5 · Supplementary tables · Table S1

Femtosecond optical transient absorption (OTA) spectroscopy

Transient absorption spectroscopy

THQ ligand in chloroform solution · Unknown

THQ ligand in chloroform solution used as molecular control.

Geometry: Solution spectroscopy
Context: Ligand model control.
Measurement source: S4 · Supplementary figures · Figure S4a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
THQ ligand OTA excited-state absorption	excited state absorption band centered at 560 nm	—	—	Text Rounded Reported	21053 · 3.2. CT Mechanism by Probing Exciton Dynamics using OTA · Figure S4a
THQ ligand OTA ground-state bleach	ground state bleach centered at 480 nm	—	—	Text Rounded Reported	21053 · 3.2. CT Mechanism by Probing Exciton Dynamics using OTA · Figure S4a

Femtosecond optical transient absorption (OTA) spectroscopy

Transient absorption spectroscopy

Zn-THQ film for OTA · Thin Film

Zn-THQ OTA following 450 nm excitation.

Geometry: Film/control sample
Context: Zn-THQ control.
Measurement source: S4 · Supplementary figures · Figure S4b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Zn-THQ OTA positive feature 1	positive feature centered at 520 nm	—	—	Text Rounded Reported	21053 · 3.2. CT Mechanism by Probing Exciton Dynamics using OTA · Figure S4b
Zn-THQ OTA negative band	sharp negative band at 570 nm	—	—	Text Rounded Reported	21053 · 3.2. CT Mechanism by Probing Exciton Dynamics using OTA · Figure S4b
Zn-THQ OTA positive feature 2	positive feature centered at 625 nm	—	—	Text Rounded Reported	21053 · 3.2. CT Mechanism by Probing Exciton Dynamics using OTA · Figure S4b

Time-domain terahertz spectroscopy (THz-TDS)

Terahertz spectroscopy

Cu-THQ tape-cell sample for OPTP and THz-TDS · Powder

800 nm oscillator and photoconductive antennas; tape cells with empty tape-cell reference; data at 300, 200 and 100 K averaged over three temperatures, two samples per material and three locations per sample.

Temperature: 300, 200, 100
Atmosphere: Liquid-N2 cryostat for low-temperature measurements
Geometry: Powder tape cell with empty tape-cell reference
Context: Cu-THQ and Cu/Zn-THQ ground-state THz optical properties.
Measurement source: 21052 · Time-domain Terahertz Spectroscopy (THz-TDS) · Figure S6a-c

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ground-state THz optical property comparison	Cu-THQ and Cu/Zn-THQ optical properties are within uncertainty in the THz frequency regime	—	—	Text Qualitative	21055 · 3.4. Photoconductivity Dynamics via OPTP Spectroscopy · Figure S6a-c

X-ray photoelectron spectroscopy (XPS)

X-ray photoelectron spectroscopy

Cu-THQ powder · Powder

Kratos AXIS Supra with monochromatic Al Kalpha source, 300 W, 15 kV, 300 x 700 um2 spot, chamber pressure <10^-8 Torr.

Atmosphere: High vacuum, chamber pressure <10^-8 Torr
Geometry: Powder XPS
Context: Cu-THQ, Cu/Zn-THQ and Zn-THQ framework comparison.
Measurement source: 21051 · Standard Characterization · Figure S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu 2p3/2 dominant peak	dominant peak at 933 eV	—	—	Text Rounded Reported	21053 · 3.1. Synthesis and Characterization of M-THQ · Figure S3a
O 1s binding-energy order with Zn dilution	O 1s binding energy increases in the order Cu-THQ, Cu/Zn-THQ, Zn-THQ	—	—	Text Qualitative	21053 · 3.1. Synthesis and Characterization of M-THQ · Figure S3b

X-ray transient absorption (XTA) spectroscopy / difference XANES

X-ray absorption spectroscopy

Cu-THQ flowing sample stream for XTA · Unknown

Beamline 11-ID-D at APS; 400 nm optical pump pulses, 3 kHz, 100 fs FWHM; laser-on/off spectra in flowing sample stream.

Geometry: Flowing sample stream, 550 um diameter
Context: Pristine Cu-THQ atomic-level carrier localisation.
Measurement source: 21051 · X-ray Transient Absorption (XTA) Spectroscopy · Figure 3a,c; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-THQ XTA positive feature at 8.983 keV	positive feature at 8.983 keV assigned to 1s->4pz (+ shakedown)	—	—	Text Exact Reported	21054 · 3.3. Unravelling the Atomic-level Nature · Figure 3a
Cu-THQ XTA positive feature at 8.989 keV	positive feature at 8.989 keV assigned to main 1s->4pxy transition	—	—	Text Exact Reported	21054 · 3.3. Unravelling the Atomic-level Nature · Figure 3a
XTA super long-lived component	>17 ns	—	lower bound	Text Range	21054 · 3.3. Unravelling the Atomic-level Nature · Figure 3c
Cu-THQ XTA decay fit tau1	0.6 ns	—	—	SI Table Exact Reported	S5 · Supplementary tables · Table S2
Cu-THQ XTA decay fit tau2	33.6 ns	—	—	SI Table Exact Reported	S5 · Supplementary tables · Table S2

X-ray transient absorption (XTA) spectroscopy / difference XANES

X-ray absorption spectroscopy

Cu/Zn-THQ flowing sample stream for XTA · Unknown

Cu/Zn-THQ XTA compared with Cu-THQ, probing Cu K-edge kinetic traces at 8.989/8.983 keV.

Geometry: Flowing sample stream, 550 um diameter
Context: Mixed-metal Cu/Zn-THQ atomic-level carrier localisation.
Measurement source: 21054 · 3.3. Unravelling the Atomic-level Nature · Figure 3b,c; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu/Zn-THQ XTA observed transition	only the 1s-4pz transition with shakedown contribution at 8.983 keV is observed	—	—	Text Exact Reported	21054 · 3.3. Unravelling the Atomic-level Nature · Figure 3b
Cu/Zn-THQ XTA decay fit tau1	1.2 ns	—	—	SI Table Exact Reported	S5 · Supplementary tables · Table S2
Cu/Zn-THQ XTA decay fit tau2	42.4 ns	—	—	SI Table Exact Reported	S5 · Supplementary tables · Table S2