cMOF Evidence Base
Computational Modelling — Semiconductive Coordination Polymer with Multi-Channel Charge Transfer for High-Performance Direct X-ray Detection

Measurement evidence

Computational Modelling

Semiconductive Coordination Polymer with Multi-Channel Charge Transfer for High-Performance Direct X-ray Detection · Yu X.-Q., Sun L.-B., Li Q.-Y. et al. · Angewandte Chemie - International Edition · 2025 · e202419266

3 measurement groups · 9 results

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

VASP DFT with PAW, PBE/GGA; 400 eV plane-wave cutoff; 4 x 3 x 2 Monkhorst-Pack k-point grid; VASPKIT analysis

Density functional theory

DFT model of compound 1 from crystal structure · Model

Crystal structure of 1 used for band structure, PDOS, and band-edge orbital analysis.

Geometry
periodic crystal model
Context
model of pristine compound 1
Measurement source
S5 · 1.5 Theoretical calculations · Figure 2c-f
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
calculated band-gap characterdirect band gap——Text
Qualitative		3 · Results and Discussion · Figure 2c
band-edge orbital assignmentVB edge localized at Part 1; CB edge originates from Part 2 and Part 3; p-pi orbital of DIPA2- and p-pi* orbital of BPTTz dominate CBM/VBM——Text
Qualitative		3 · Results and Discussion · Figure 2d-f

Charge carrier effective-mass calculation with EMC software

DFT model of compound 1 from crystal structure · Model

Effective masses for CBM and VBM along a, b, and c directions.

Geometry
periodic crystal model
Context
model of pristine compound 1
Measurement source
S5, S20 · 1.5 Theoretical calculations; Supplementary Tables · Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
electron effective mass along ame*/me = 95.203——SI Table
Exact Reported		S20 · Supplementary Tables · Table S4
electron effective mass along bMarked as a best value within this paperme*/me = 23.473——SI Table
Exact Reported		S20 · Supplementary Tables · Table S4
electron effective mass along cme*/me = 28.793——SI Table
Exact Reported		S20 · Supplementary Tables · Table S4
hole effective mass along amh*/me = 72.811——SI Table
Exact Reported		S20 · Supplementary Tables · Table S4
hole effective mass along bMarked as a best value within this papermh*/me = 8.397——SI Table
Exact Reported		S20 · Supplementary Tables · Table S4
hole effective mass along cmh*/me = 15.872——SI Table
Exact Reported		S20 · Supplementary Tables · Table S4

Gaussian 09 DFT; B3LYP/def2-TZVP for intermolecular interactions; IRI analysed with Multiwfn and VMD

Density functional theory

DFT model of compound 1 from crystal structure · Model

Molecular model from single-crystal structure; IRI map at s = 1.1 a.u.; ESP at B3LYP/6-31G level.

Geometry
molecular model from crystal structure
Context
model of pristine compound 1
Measurement source
S5 · 1.5 Theoretical calculations · Figure 2g
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
IRI intermolecular interaction mapBPTTz-DIPA2- interactions occur both intra-ligand and inter-ligand; blue/green/red map indicates strong attractive, weak attractive, and strong non-bonded overlap regions——Text
Qualitative		3-4 · Results and Discussion · Figure 2g